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 3df3_1_S DATA FIRST_RESID 1 DATA SEQUENCE PRSLKKGPFI DLHLLKKVEK AVESGDKKPL RTWSRRSTIF PNMIGLTIAV DATA SEQUENCE HNGRQHVPVF VTDEMVGHKL GEFAPTRTYR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.010 0.000 1.155 1 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 R N -0.102 120.407 120.500 0.014 0.000 2.598 2 R HA -0.025 4.315 4.340 -0.000 0.000 0.323 2 R C -0.593 175.730 176.300 0.038 0.000 0.993 2 R CA 0.749 56.871 56.100 0.038 0.000 0.724 2 R CB -2.748 27.589 30.300 0.062 0.000 2.060 2 R HN 0.302 nan 8.270 nan 0.000 0.470 3 S N 2.760 118.478 115.700 0.031 0.000 2.410 3 S HA 0.548 5.018 4.470 -0.000 0.000 0.304 3 S C 0.605 175.224 174.600 0.033 0.000 1.095 3 S CA -0.667 57.549 58.200 0.026 0.000 1.089 3 S CB 0.884 64.093 63.200 0.014 0.000 0.968 3 S HN 0.462 nan 8.310 nan 0.000 0.480 4 L N 3.270 124.516 121.223 0.038 0.000 3.443 4 L HA 0.239 4.579 4.340 -0.000 0.000 0.339 4 L C 0.299 177.191 176.870 0.037 0.000 1.326 4 L CA -0.053 54.814 54.840 0.045 0.000 0.920 4 L CB -0.301 41.807 42.059 0.081 0.000 1.364 4 L HN 0.700 nan 8.230 nan 0.000 0.612 5 K N 0.058 120.473 120.400 0.025 0.000 4.289 5 K HA -0.290 4.030 4.320 -0.000 0.000 0.230 5 K C 0.346 176.961 176.600 0.025 0.000 0.717 5 K CA 2.149 58.448 56.287 0.020 0.000 0.703 5 K CB -0.813 31.697 32.500 0.016 0.000 0.779 5 K HN 0.077 nan 8.250 nan 0.000 0.801 6 K N -0.217 120.200 120.400 0.029 0.000 2.554 6 K HA 0.219 4.539 4.320 -0.000 0.000 0.211 6 K C 0.153 176.778 176.600 0.042 0.000 1.226 6 K CA 0.729 57.033 56.287 0.029 0.000 1.025 6 K CB 1.834 34.347 32.500 0.022 0.000 1.021 6 K HN 0.477 nan 8.250 nan 0.000 0.600 7 G N 3.551 112.386 108.800 0.059 0.000 2.800 7 G HA2 0.405 4.365 3.960 -0.000 0.000 0.340 7 G HA3 0.405 4.365 3.960 -0.000 0.000 0.340 7 G C -2.736 172.246 174.900 0.137 0.000 1.089 7 G CA -1.085 44.068 45.100 0.089 0.000 1.144 7 G HN -0.184 nan 8.290 nan 0.000 0.461 8 P HA 0.082 nan 4.420 nan 0.000 0.261 8 P C -0.663 176.812 177.300 0.292 0.000 1.203 8 P CA 0.122 63.322 63.100 0.168 0.000 0.767 8 P CB 0.317 32.055 31.700 0.063 0.000 0.785 9 F N 5.643 125.683 119.950 0.151 0.000 2.507 9 F HA 0.715 5.242 4.527 -0.000 0.000 0.327 9 F C -0.205 175.682 175.800 0.145 0.000 1.068 9 F CA -0.696 57.381 58.000 0.128 0.000 0.965 9 F CB 0.966 40.009 39.000 0.071 0.000 1.192 9 F HN 0.210 nan 8.300 nan 0.000 0.476 10 I N 0.100 119.944 120.570 -1.211 0.000 3.334 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.316 10 I C -1.614 173.755 176.117 -1.246 0.000 1.251 10 I CA -1.235 59.518 61.300 -0.911 0.000 0.929 10 I CB 1.639 39.271 38.000 -0.613 0.000 1.317 10 I HN 0.280 nan 8.210 nan 0.000 0.479 11 D N 1.185 121.191 120.400 -0.657 0.000 2.253 11 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 11 D C 0.739 176.687 176.300 -0.587 0.000 1.049 11 D CA -0.368 53.290 54.000 -0.569 0.000 0.929 11 D CB 2.243 42.755 40.800 -0.481 0.000 1.176 11 D HN 0.631 nan 8.370 nan 0.000 0.437 12 L N 3.706 124.604 121.223 -0.542 0.000 1.965 12 L HA -0.329 4.011 4.340 -0.000 0.000 0.226 12 L C 2.207 178.928 176.870 -0.249 0.000 1.083 12 L CA 1.956 56.604 54.840 -0.321 0.000 0.790 12 L CB -0.525 41.451 42.059 -0.138 0.000 0.898 12 L HN 0.497 nan 8.230 nan 0.000 0.439 13 H N 0.400 119.450 119.070 -0.033 0.000 2.275 13 H HA -0.305 4.251 4.556 -0.000 0.000 0.287 13 H C 2.240 177.537 175.328 -0.051 0.000 1.097 13 H CA 2.417 58.458 56.048 -0.012 0.000 1.169 13 H CB -1.888 27.904 29.762 0.049 0.000 1.349 13 H HN 0.581 nan 8.280 nan 0.000 0.501 14 L N -0.037 121.179 121.223 -0.012 0.000 2.051 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 14 L C 2.642 179.413 176.870 -0.164 0.000 1.076 14 L CA 1.676 56.459 54.840 -0.095 0.000 0.758 14 L CB -1.513 40.445 42.059 -0.168 0.000 0.890 14 L HN 0.092 nan 8.230 nan 0.000 0.433 15 L N -0.373 120.713 121.223 -0.229 0.000 2.263 15 L HA -0.168 4.172 4.340 -0.000 0.000 0.216 15 L C 2.264 179.062 176.870 -0.121 0.000 1.111 15 L CA 1.322 56.029 54.840 -0.222 0.000 0.773 15 L CB -0.544 41.382 42.059 -0.222 0.000 0.906 15 L HN 0.463 nan 8.230 nan 0.000 0.439 16 K N -1.719 118.637 120.400 -0.073 0.000 2.391 16 K HA 0.147 4.467 4.320 -0.000 0.000 0.197 16 K C 1.612 178.200 176.600 -0.020 0.000 1.087 16 K CA 0.154 56.421 56.287 -0.033 0.000 1.012 16 K CB 0.332 32.828 32.500 -0.006 0.000 0.925 16 K HN 0.082 nan 8.250 nan 0.000 0.547 17 K N 1.077 121.466 120.400 -0.019 0.000 2.172 17 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 17 K C 2.046 178.631 176.600 -0.026 0.000 1.040 17 K CA 0.404 56.685 56.287 -0.009 0.000 0.974 17 K CB -0.584 31.925 32.500 0.016 0.000 0.857 17 K HN -0.083 nan 8.250 nan 0.000 0.464 18 V N 2.112 121.997 119.914 -0.048 0.000 2.594 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.253 18 V C 1.338 177.411 176.094 -0.034 0.000 1.069 18 V CA 1.955 64.227 62.300 -0.047 0.000 1.082 18 V CB -0.105 31.671 31.823 -0.078 0.000 0.680 18 V HN 0.276 nan 8.190 nan 0.000 0.469 19 E N -0.709 119.464 120.200 -0.045 0.000 2.299 19 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 19 E C 2.169 178.761 176.600 -0.015 0.000 0.998 19 E CA 0.309 56.694 56.400 -0.026 0.000 0.851 19 E CB -0.131 29.548 29.700 -0.035 0.000 0.795 19 E HN 0.311 nan 8.360 nan 0.000 0.492 20 K N 0.595 120.985 120.400 -0.017 0.000 2.044 20 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 20 K C 1.924 178.519 176.600 -0.007 0.000 1.049 20 K CA 1.053 57.334 56.287 -0.010 0.000 0.945 20 K CB -0.192 32.303 32.500 -0.009 0.000 0.724 20 K HN 0.116 nan 8.250 nan 0.000 0.440 21 A N 1.164 123.979 122.820 -0.009 0.000 2.084 21 A HA -0.127 4.193 4.320 -0.000 0.000 0.221 21 A C 2.301 179.884 177.584 -0.002 0.000 1.161 21 A CA 1.657 53.689 52.037 -0.008 0.000 0.653 21 A CB -0.657 18.336 19.000 -0.012 0.000 0.802 21 A HN 0.131 nan 8.150 nan 0.000 0.457 22 V N 0.800 120.714 119.914 0.000 0.000 2.282 22 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 22 V C 2.589 178.685 176.094 0.005 0.000 1.057 22 V CA 2.656 64.960 62.300 0.006 0.000 1.032 22 V CB -0.992 30.836 31.823 0.008 0.000 0.645 22 V HN 0.948 nan 8.190 nan 0.000 0.447 23 E N 1.463 121.664 120.200 0.002 0.000 2.086 23 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 23 E C 2.101 178.702 176.600 0.001 0.000 0.975 23 E CA 1.317 57.718 56.400 0.002 0.000 0.813 23 E CB -0.778 28.922 29.700 0.001 0.000 0.768 23 E HN 0.613 nan 8.360 nan 0.000 0.457 24 S N 0.230 115.930 115.700 -0.001 0.000 2.419 24 S HA 0.103 4.573 4.470 -0.000 0.000 0.233 24 S C 1.300 175.899 174.600 -0.002 0.000 1.016 24 S CA 0.314 58.512 58.200 -0.003 0.000 0.974 24 S CB -0.996 62.201 63.200 -0.006 0.000 0.786 24 S HN 0.829 nan 8.310 nan 0.000 0.492 25 G N 1.138 109.938 108.800 0.001 0.000 2.746 25 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.685 25 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.685 25 G C -1.251 173.651 174.900 0.003 0.000 1.350 25 G CA -0.442 44.660 45.100 0.004 0.000 0.837 25 G HN 0.427 nan 8.290 nan 0.000 0.564 26 D N 1.506 121.912 120.400 0.010 0.000 2.488 26 D HA 0.371 5.011 4.640 -0.000 0.000 0.238 26 D C 0.957 177.254 176.300 -0.006 0.000 1.138 26 D CA 1.306 55.312 54.000 0.009 0.000 0.873 26 D CB 0.922 41.742 40.800 0.033 0.000 1.183 26 D HN 0.831 nan 8.370 nan 0.000 0.458 27 K N 0.134 120.519 120.400 -0.025 0.000 1.898 27 K HA 0.168 4.488 4.320 -0.000 0.000 0.251 27 K C -0.479 176.086 176.600 -0.058 0.000 0.625 27 K CA -0.981 55.285 56.287 -0.034 0.000 0.463 27 K CB 0.494 32.978 32.500 -0.026 0.000 1.666 27 K HN 0.185 nan 8.250 nan 0.000 0.513 28 K N 2.133 122.499 120.400 -0.056 0.000 2.336 28 K HA 0.208 4.528 4.320 -0.000 0.000 0.262 28 K C -2.182 174.366 176.600 -0.087 0.000 0.992 28 K CA -0.992 55.253 56.287 -0.071 0.000 0.927 28 K CB -0.073 32.391 32.500 -0.061 0.000 0.956 28 K HN 0.316 nan 8.250 nan 0.000 0.495 29 P HA 0.045 nan 4.420 nan 0.000 0.274 29 P C -0.417 176.828 177.300 -0.092 0.000 1.264 29 P CA -0.214 62.818 63.100 -0.113 0.000 0.795 29 P CB 0.388 32.014 31.700 -0.123 0.000 1.064 30 L N 0.109 121.283 121.223 -0.083 0.000 2.335 30 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 30 L C 0.888 177.712 176.870 -0.077 0.000 1.037 30 L CA -0.865 53.938 54.840 -0.061 0.000 0.895 30 L CB 0.527 42.567 42.059 -0.032 0.000 1.266 30 L HN 0.266 nan 8.230 nan 0.000 0.439 31 R N 3.106 123.518 120.500 -0.145 0.000 2.435 31 R HA 0.261 4.601 4.340 -0.000 0.000 0.325 31 R C -0.472 175.688 176.300 -0.234 0.000 1.149 31 R CA 0.362 56.266 56.100 -0.327 0.000 0.995 31 R CB -0.173 29.882 30.300 -0.409 0.000 1.008 31 R HN 0.692 nan 8.270 nan 0.000 0.470 32 T N -0.017 114.472 114.554 -0.110 0.000 2.821 32 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 32 T C 0.016 174.673 174.700 -0.072 0.000 1.313 32 T CA -0.894 61.217 62.100 0.019 0.000 1.012 32 T CB 0.791 69.778 68.868 0.198 0.000 1.298 32 T HN 0.578 nan 8.240 nan 0.000 0.502 33 W N 1.192 122.563 121.300 0.119 0.000 3.239 33 W HA 0.177 4.837 4.660 -0.000 0.000 0.368 33 W C 1.294 177.880 176.519 0.112 0.000 1.154 33 W CA -0.319 57.043 57.345 0.028 0.000 1.860 33 W CB 0.138 29.542 29.460 -0.093 0.000 1.094 33 W HN 0.842 nan 8.180 nan 0.000 0.643 34 S N 0.847 116.781 115.700 0.389 0.000 3.048 34 S HA -0.077 4.393 4.470 -0.000 0.000 0.254 34 S C 1.533 176.228 174.600 0.158 0.000 1.084 34 S CA -0.072 58.288 58.200 0.267 0.000 1.195 34 S CB -0.572 62.756 63.200 0.214 0.000 0.870 34 S HN 0.426 nan 8.310 nan 0.000 0.483 35 R N 1.960 122.557 120.500 0.161 0.000 2.092 35 R HA 0.056 4.396 4.340 -0.000 0.000 0.231 35 R C 2.040 178.426 176.300 0.143 0.000 1.119 35 R CA 0.848 57.028 56.100 0.134 0.000 0.970 35 R CB -0.534 29.837 30.300 0.118 0.000 0.864 35 R HN 0.359 nan 8.270 nan 0.000 0.440 36 R N 1.528 122.118 120.500 0.151 0.000 2.241 36 R HA 0.049 4.389 4.340 -0.000 0.000 0.224 36 R C 0.405 176.810 176.300 0.175 0.000 1.101 36 R CA 0.819 57.012 56.100 0.155 0.000 0.995 36 R CB -0.276 30.121 30.300 0.161 0.000 0.870 36 R HN 0.243 nan 8.270 nan 0.000 0.463 37 S N 0.279 116.065 115.700 0.142 0.000 2.633 37 S HA 0.138 4.608 4.470 -0.000 0.000 0.257 37 S C 0.480 175.171 174.600 0.151 0.000 1.265 37 S CA -0.321 57.940 58.200 0.101 0.000 0.980 37 S CB 0.960 64.144 63.200 -0.027 0.000 1.017 37 S HN 0.095 nan 8.310 nan 0.000 0.577 38 T N 0.745 115.403 114.554 0.172 0.000 2.912 38 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 38 T C 0.181 175.066 174.700 0.308 0.000 1.030 38 T CA -0.635 61.613 62.100 0.247 0.000 1.020 38 T CB 0.649 69.682 68.868 0.274 0.000 1.056 38 T HN 0.390 nan 8.240 nan 0.000 0.480 39 I N 1.423 122.150 120.570 0.261 0.000 2.720 39 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 39 I C -0.463 175.869 176.117 0.359 0.000 1.090 39 I CA -0.201 61.240 61.300 0.235 0.000 1.384 39 I CB 0.343 38.395 38.000 0.086 0.000 1.420 39 I HN 0.415 nan 8.210 nan 0.000 0.575 40 F N 4.140 124.073 119.950 -0.029 0.000 2.631 40 F HA 0.414 4.941 4.527 -0.000 0.000 0.328 40 F C -1.568 174.213 175.800 -0.033 0.000 1.067 40 F CA -1.997 55.986 58.000 -0.028 0.000 0.969 40 F CB 1.162 40.144 39.000 -0.030 0.000 1.332 40 F HN 0.246 nan 8.300 nan 0.000 0.490 41 P HA -0.151 nan 4.420 nan 0.000 0.216 41 P C 0.420 177.758 177.300 0.063 0.000 1.153 41 P CA 1.900 65.018 63.100 0.030 0.000 0.848 41 P CB -0.234 31.462 31.700 -0.007 0.000 0.787 42 N N -0.652 118.111 118.700 0.106 0.000 2.626 42 N HA -0.034 4.706 4.740 -0.000 0.000 0.193 42 N C 1.561 177.108 175.510 0.061 0.000 1.213 42 N CA 0.324 53.418 53.050 0.074 0.000 0.914 42 N CB -0.499 38.033 38.487 0.074 0.000 0.994 42 N HN 0.217 nan 8.380 nan 0.000 0.447 43 M N 0.107 119.750 119.600 0.072 0.000 2.567 43 M HA 0.206 4.686 4.480 -0.000 0.000 0.261 43 M C 0.833 177.161 176.300 0.047 0.000 1.180 43 M CA -0.257 55.073 55.300 0.050 0.000 1.143 43 M CB 0.385 33.018 32.600 0.055 0.000 1.319 43 M HN 0.120 nan 8.290 nan 0.000 0.490 44 I N 3.005 123.598 120.570 0.039 0.000 2.943 44 I HA -0.100 4.070 4.170 -0.000 0.000 0.296 44 I C 0.951 177.115 176.117 0.077 0.000 1.220 44 I CA 1.372 62.692 61.300 0.033 0.000 1.409 44 I CB 0.010 38.010 38.000 0.001 0.000 1.374 44 I HN 0.711 nan 8.210 nan 0.000 0.545 45 G N 5.728 114.626 108.800 0.164 0.000 2.136 45 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 45 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 45 G C -0.163 174.988 174.900 0.418 0.000 0.989 45 G CA -0.216 45.083 45.100 0.331 0.000 0.682 45 G HN 0.464 nan 8.290 nan 0.000 0.522 46 L N 1.417 122.757 121.223 0.195 0.000 2.331 46 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 46 L C 1.063 177.843 176.870 -0.151 0.000 1.022 46 L CA 0.051 54.902 54.840 0.018 0.000 0.812 46 L CB 1.289 43.353 42.059 0.007 0.000 1.257 46 L HN 0.333 nan 8.230 nan 0.000 0.435 47 T N 1.159 115.575 114.554 -0.229 0.000 2.749 47 T HA 0.688 5.038 4.350 -0.000 0.000 0.295 47 T C 0.004 174.607 174.700 -0.161 0.000 0.936 47 T CA -0.383 61.544 62.100 -0.289 0.000 1.060 47 T CB 0.426 69.126 68.868 -0.281 0.000 0.904 47 T HN 0.343 nan 8.240 nan 0.000 0.500 48 I N 1.943 122.429 120.570 -0.140 0.000 2.499 48 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 48 I C 0.059 176.137 176.117 -0.064 0.000 1.048 48 I CA -1.498 59.753 61.300 -0.082 0.000 1.062 48 I CB 2.000 39.968 38.000 -0.055 0.000 1.238 48 I HN 0.757 nan 8.210 nan 0.000 0.426 49 A N 6.714 129.505 122.820 -0.049 0.000 2.650 49 A HA 0.542 4.862 4.320 -0.000 0.000 0.320 49 A C -0.223 177.411 177.584 0.083 0.000 1.466 49 A CA -0.344 51.685 52.037 -0.013 0.000 1.099 49 A CB -0.123 18.817 19.000 -0.100 0.000 1.136 49 A HN 0.475 nan 8.150 nan 0.000 0.532 50 V N 5.075 125.005 119.914 0.026 0.000 2.389 50 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 50 V C 0.717 176.705 176.094 -0.176 0.000 1.049 50 V CA -0.495 61.790 62.300 -0.024 0.000 0.932 50 V CB 0.437 32.273 31.823 0.021 0.000 1.011 50 V HN 0.857 nan 8.190 nan 0.000 0.475 51 H N 6.810 125.476 119.070 -0.673 0.000 2.975 51 H HA 0.091 4.647 4.556 -0.000 0.000 0.303 51 H C 0.801 175.921 175.328 -0.347 0.000 1.023 51 H CA 0.356 55.824 56.048 -0.967 0.000 1.473 51 H CB 0.840 29.584 29.762 -1.697 0.000 1.498 51 H HN 0.835 nan 8.280 nan 0.000 0.549 52 N N 3.674 122.176 118.700 -0.330 0.000 2.335 52 N HA 0.004 4.744 4.740 -0.000 0.000 0.197 52 N C 1.323 176.848 175.510 0.025 0.000 1.045 52 N CA 0.870 53.870 53.050 -0.084 0.000 0.928 52 N CB -0.153 38.275 38.487 -0.099 0.000 1.118 52 N HN 0.571 nan 8.380 nan 0.000 0.471 53 G N 0.092 108.812 108.800 -0.133 0.000 2.501 53 G HA2 0.065 4.025 3.960 -0.000 0.000 0.211 53 G HA3 0.065 4.025 3.960 -0.000 0.000 0.211 53 G C 1.554 176.472 174.900 0.030 0.000 1.409 53 G CA 0.254 45.396 45.100 0.071 0.000 0.531 53 G HN 0.428 nan 8.290 nan 0.000 1.086 54 R N -1.124 119.294 120.500 -0.136 0.000 2.123 54 R HA 0.443 4.783 4.340 -0.000 0.000 0.209 54 R C 0.963 177.167 176.300 -0.160 0.000 1.078 54 R CA 0.511 56.571 56.100 -0.067 0.000 1.028 54 R CB 0.001 30.280 30.300 -0.034 0.000 0.939 54 R HN 0.229 nan 8.270 nan 0.000 0.463 55 Q N -0.178 119.402 119.800 -0.366 0.000 3.078 55 Q HA 0.333 4.673 4.340 -0.000 0.000 0.348 55 Q C -0.943 174.768 176.000 -0.482 0.000 0.861 55 Q CA -0.763 54.876 55.803 -0.272 0.000 0.822 55 Q CB 1.177 29.874 28.738 -0.067 0.000 1.395 55 Q HN 0.151 nan 8.270 nan 0.000 0.497 56 H N -0.608 118.271 119.070 -0.317 0.000 2.570 56 H HA 0.678 5.234 4.556 -0.000 0.000 0.342 56 H C -0.457 174.770 175.328 -0.168 0.000 1.245 56 H CA -0.629 55.262 56.048 -0.262 0.000 1.318 56 H CB 1.369 30.979 29.762 -0.254 0.000 1.694 56 H HN 0.288 nan 8.280 nan 0.000 0.592 57 V N -0.854 119.059 119.914 -0.001 0.000 2.711 57 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 57 V C -2.963 173.124 176.094 -0.010 0.000 1.097 57 V CA -2.169 60.124 62.300 -0.012 0.000 0.906 57 V CB 2.151 33.967 31.823 -0.011 0.000 1.015 57 V HN 0.625 nan 8.190 nan 0.000 0.427 58 P HA 0.525 nan 4.420 nan 0.000 0.274 58 P C -0.689 176.582 177.300 -0.048 0.000 1.231 58 P CA -0.077 62.985 63.100 -0.063 0.000 0.790 58 P CB 1.804 33.451 31.700 -0.090 0.000 0.951 59 V N -1.885 117.975 119.914 -0.090 0.000 3.048 59 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 59 V C -1.195 174.844 176.094 -0.091 0.000 1.214 59 V CA -0.813 61.451 62.300 -0.061 0.000 0.984 59 V CB 1.994 33.772 31.823 -0.075 0.000 1.054 59 V HN 0.250 nan 8.190 nan 0.000 0.430 60 F N 2.749 122.647 119.950 -0.086 0.000 2.291 60 F HA 0.652 5.179 4.527 -0.000 0.000 0.368 60 F C 0.428 176.153 175.800 -0.125 0.000 1.085 60 F CA -1.098 56.854 58.000 -0.081 0.000 1.165 60 F CB 1.108 40.079 39.000 -0.047 0.000 1.429 60 F HN 0.497 nan 8.300 nan 0.000 0.503 61 V N 3.964 123.948 119.914 0.115 0.000 2.928 61 V HA 0.076 4.196 4.120 -0.000 0.000 0.307 61 V C 0.581 176.678 176.094 0.004 0.000 1.105 61 V CA 0.552 62.839 62.300 -0.021 0.000 1.223 61 V CB 0.356 32.170 31.823 -0.015 0.000 0.930 61 V HN 0.786 nan 8.190 nan 0.000 0.499 62 T N 1.914 116.429 114.554 -0.064 0.000 2.693 62 T HA 0.263 4.613 4.350 -0.000 0.000 0.278 62 T C 0.981 175.638 174.700 -0.072 0.000 0.994 62 T CA 0.064 62.126 62.100 -0.062 0.000 1.033 62 T CB 1.150 69.983 68.868 -0.060 0.000 1.342 62 T HN 0.792 nan 8.240 nan 0.000 0.538 63 D N 0.954 121.314 120.400 -0.067 0.000 2.117 63 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 63 D C 1.233 177.468 176.300 -0.108 0.000 0.987 63 D CA 1.548 55.506 54.000 -0.071 0.000 0.829 63 D CB -0.167 40.600 40.800 -0.055 0.000 0.961 63 D HN 0.600 nan 8.370 nan 0.000 0.460 64 E N 0.531 120.659 120.200 -0.120 0.000 2.158 64 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 64 E C 2.432 178.759 176.600 -0.454 0.000 0.982 64 E CA 0.421 56.689 56.400 -0.220 0.000 0.823 64 E CB -0.524 29.115 29.700 -0.102 0.000 0.766 64 E HN 0.289 nan 8.360 nan 0.000 0.468 65 M N 1.120 120.564 119.600 -0.259 0.000 2.108 65 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 65 M C 2.316 178.508 176.300 -0.181 0.000 1.066 65 M CA 1.741 56.908 55.300 -0.222 0.000 1.107 65 M CB -0.549 31.910 32.600 -0.236 0.000 1.356 65 M HN 0.280 nan 8.290 nan 0.000 0.406 66 V N -1.789 118.036 119.914 -0.149 0.000 2.660 66 V HA -0.133 3.987 4.120 -0.000 0.000 0.257 66 V C 1.790 177.805 176.094 -0.130 0.000 1.088 66 V CA 2.146 64.386 62.300 -0.100 0.000 1.106 66 V CB -1.802 29.961 31.823 -0.100 0.000 0.686 66 V HN 0.509 nan 8.190 nan 0.000 0.481 67 G N -1.468 107.219 108.800 -0.188 0.000 3.042 67 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 67 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 67 G C 0.441 175.409 174.900 0.113 0.000 1.166 67 G CA -0.045 44.997 45.100 -0.097 0.000 0.767 67 G HN 0.721 nan 8.290 nan 0.000 0.546 68 H N -0.649 118.480 119.070 0.099 0.000 2.693 68 H HA 0.444 5.000 4.556 -0.000 0.000 0.348 68 H C -0.124 175.320 175.328 0.193 0.000 1.222 68 H CA -1.204 54.941 56.048 0.161 0.000 1.270 68 H CB 1.468 31.392 29.762 0.270 0.000 1.798 68 H HN -0.195 nan 8.280 nan 0.000 0.592 69 K N 0.857 121.466 120.400 0.348 0.000 2.120 69 K HA 0.022 4.342 4.320 -0.000 0.000 0.245 69 K C 0.625 177.440 176.600 0.358 0.000 1.024 69 K CA -0.166 56.288 56.287 0.278 0.000 0.906 69 K CB 1.151 33.771 32.500 0.200 0.000 1.051 69 K HN 0.303 nan 8.250 nan 0.000 0.491 70 L N 1.240 122.627 121.223 0.273 0.000 2.354 70 L HA 0.108 4.448 4.340 -0.000 0.000 0.212 70 L C 1.816 178.870 176.870 0.306 0.000 1.091 70 L CA 1.432 56.431 54.840 0.266 0.000 0.828 70 L CB -0.471 41.677 42.059 0.148 0.000 0.973 70 L HN 0.884 nan 8.230 nan 0.000 0.461 71 G N -0.294 108.641 108.800 0.225 0.000 2.422 71 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 71 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 71 G C 1.198 176.181 174.900 0.138 0.000 1.140 71 G CA 0.695 45.895 45.100 0.166 0.000 0.775 71 G HN 0.649 nan 8.290 nan 0.000 0.545 72 E N -0.332 119.934 120.200 0.109 0.000 2.455 72 E HA -0.093 4.257 4.350 -0.000 0.000 0.202 72 E C 0.177 176.606 176.600 -0.286 0.000 1.045 72 E CA 0.358 56.689 56.400 -0.114 0.000 0.872 72 E CB -0.316 29.242 29.700 -0.236 0.000 0.792 72 E HN 0.496 nan 8.360 nan 0.000 0.542 73 F N 1.249 121.228 119.950 0.049 0.000 2.848 73 F HA 0.497 5.024 4.527 -0.000 0.000 0.321 73 F C 0.137 175.953 175.800 0.027 0.000 1.281 73 F CA -0.601 57.426 58.000 0.045 0.000 1.209 73 F CB 1.334 40.369 39.000 0.059 0.000 1.152 73 F HN 0.012 nan 8.300 nan 0.000 0.521 74 A N 1.493 124.378 122.820 0.109 0.000 2.881 74 A HA 0.338 4.658 4.320 -0.000 0.000 0.265 74 A C -2.865 174.736 177.584 0.028 0.000 1.297 74 A CA -0.869 51.208 52.037 0.066 0.000 0.989 74 A CB -0.108 18.929 19.000 0.062 0.000 1.421 74 A HN 0.026 nan 8.150 nan 0.000 0.688 75 P HA 0.087 nan 4.420 nan 0.000 0.264 75 P C 1.084 178.391 177.300 0.012 0.000 1.229 75 P CA 0.699 63.805 63.100 0.009 0.000 0.780 75 P CB 0.759 32.465 31.700 0.010 0.000 0.808 76 T N 1.034 115.596 114.554 0.013 0.000 2.985 76 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 76 T C 0.925 175.637 174.700 0.021 0.000 1.076 76 T CA 0.054 62.163 62.100 0.015 0.000 1.135 76 T CB -0.200 68.684 68.868 0.027 0.000 0.890 76 T HN 0.430 nan 8.240 nan 0.000 0.480 77 R N 1.944 122.459 120.500 0.024 0.000 2.347 77 R HA 0.388 4.728 4.340 -0.000 0.000 0.304 77 R C -0.952 175.384 176.300 0.060 0.000 1.072 77 R CA -0.269 55.853 56.100 0.035 0.000 0.980 77 R CB -0.156 30.156 30.300 0.021 0.000 0.986 77 R HN -0.046 nan 8.270 nan 0.000 0.448 78 T N 4.115 118.710 114.554 0.068 0.000 2.811 78 T HA 0.045 4.395 4.350 -0.000 0.000 0.309 78 T C -1.153 173.631 174.700 0.140 0.000 1.005 78 T CA -0.216 61.931 62.100 0.078 0.000 0.955 78 T CB -0.214 68.681 68.868 0.045 0.000 0.970 78 T HN 0.446 nan 8.240 nan 0.000 0.496 79 Y N 6.185 126.484 120.300 -0.002 0.000 2.717 79 Y HA 0.430 4.980 4.550 -0.000 0.000 0.329 79 Y C 0.624 176.524 175.900 -0.001 0.000 1.017 79 Y CA -1.360 56.739 58.100 -0.002 0.000 1.275 79 Y CB -0.350 38.108 38.460 -0.003 0.000 1.109 79 Y HN 0.668 nan 8.280 nan 0.000 0.511 80 R N 0.000 120.366 120.500 -0.223 0.000 2.786 80 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 80 R CA 0.000 55.936 56.100 -0.274 0.000 0.921 80 R CB 0.000 29.992 30.300 -0.513 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535