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 2vxs_1_D DATA FIRST_RESID 36 DATA SEQUENCE NPKRSSDYYN RSTSPWNLHR NEDPERYPSV IWEAKcRHLG cINADGNVDY DATA SEQUENCE HMNSVPIQQE ILVXXXXXXX XXXXXXXXXI LVSVGcTcVT PIV 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 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.172 175.510 -0.563 0.000 1.280 36 N CA 0.000 52.555 53.050 -0.826 0.000 0.885 36 N CB 0.000 37.905 38.487 -0.970 0.000 1.341 37 P HA -0.193 nan 4.420 nan 0.000 0.215 37 P C 1.144 178.266 177.300 -0.297 0.000 1.163 37 P CA 1.280 64.222 63.100 -0.263 0.000 0.894 37 P CB 0.284 31.901 31.700 -0.139 0.000 0.791 38 K N -0.204 119.905 120.400 -0.485 0.000 2.296 38 K HA -0.246 4.074 4.320 0.000 0.000 0.206 38 K C 1.657 178.098 176.600 -0.266 0.000 1.042 38 K CA 1.781 57.730 56.287 -0.564 0.000 0.934 38 K CB -0.042 32.057 32.500 -0.667 0.000 0.727 38 K HN 0.255 nan 8.250 nan 0.000 0.480 39 R N -2.097 118.260 120.500 -0.238 0.000 2.535 39 R HA 0.208 4.548 4.340 0.000 0.000 0.323 39 R C 0.989 177.218 176.300 -0.119 0.000 0.979 39 R CA 0.046 56.058 56.100 -0.146 0.000 1.120 39 R CB 0.552 30.765 30.300 -0.145 0.000 1.306 39 R HN -0.107 nan 8.270 nan 0.000 0.540 40 S N 0.053 115.678 115.700 -0.125 0.000 2.468 40 S HA 0.116 4.586 4.470 0.000 0.000 0.226 40 S C 0.488 175.025 174.600 -0.106 0.000 1.051 40 S CA 0.120 58.263 58.200 -0.095 0.000 0.943 40 S CB 0.595 63.748 63.200 -0.078 0.000 0.810 40 S HN 0.297 nan 8.310 nan 0.000 0.509 41 S N 0.077 115.715 115.700 -0.103 0.000 2.548 41 S HA 0.455 4.925 4.470 0.000 0.000 0.286 41 S C -0.631 173.931 174.600 -0.063 0.000 1.098 41 S CA -0.562 57.543 58.200 -0.158 0.000 0.930 41 S CB 1.874 65.006 63.200 -0.113 0.000 1.070 41 S HN 0.079 nan 8.310 nan 0.000 0.480 42 D N 1.047 121.303 120.400 -0.240 0.000 2.417 42 D HA 0.197 4.837 4.640 0.000 0.000 0.207 42 D C 0.801 176.976 176.300 -0.209 0.000 1.075 42 D CA 0.374 54.274 54.000 -0.167 0.000 0.851 42 D CB 0.059 40.722 40.800 -0.229 0.000 0.976 42 D HN 0.557 nan 8.370 nan 0.000 0.505 43 Y N 0.228 120.486 120.300 -0.071 0.000 2.274 43 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 43 Y C 1.937 177.476 175.900 -0.601 0.000 1.145 43 Y CA 0.736 58.736 58.100 -0.168 0.000 1.203 43 Y CB -1.477 37.041 38.460 0.097 0.000 0.984 43 Y HN 0.218 nan 8.280 nan 0.000 0.533 44 Y N -0.898 118.889 120.300 -0.856 0.000 2.365 44 Y HA -0.202 4.348 4.550 0.000 0.000 0.287 44 Y C 1.757 177.108 175.900 -0.915 0.000 1.162 44 Y CA 1.328 58.332 58.100 -1.826 0.000 1.260 44 Y CB -1.018 36.591 38.460 -1.418 0.000 0.976 44 Y HN -0.047 nan 8.280 nan 0.000 0.548 45 N N 0.187 118.191 118.700 -1.160 0.000 2.432 45 N HA 0.076 4.816 4.740 0.000 0.000 0.174 45 N C 1.197 176.462 175.510 -0.408 0.000 1.037 45 N CA 0.669 53.227 53.050 -0.820 0.000 0.892 45 N CB 0.048 37.976 38.487 -0.933 0.000 1.049 45 N HN 0.424 nan 8.380 nan 0.000 0.442 46 R N -0.442 119.874 120.500 -0.308 0.000 2.362 46 R HA 0.266 4.606 4.340 0.000 0.000 0.227 46 R C 0.395 176.648 176.300 -0.078 0.000 0.905 46 R CA -0.112 55.905 56.100 -0.138 0.000 1.067 46 R CB 0.510 30.775 30.300 -0.058 0.000 1.078 46 R HN -0.076 nan 8.270 nan 0.000 0.516 47 S N 0.420 116.061 115.700 -0.099 0.000 2.585 47 S HA -0.010 4.460 4.470 0.000 0.000 0.273 47 S C 1.592 176.202 174.600 0.018 0.000 1.339 47 S CA -0.171 58.026 58.200 -0.005 0.000 1.028 47 S CB 1.114 64.378 63.200 0.106 0.000 0.906 47 S HN 0.393 nan 8.310 nan 0.000 0.528 48 T N 0.319 114.895 114.554 0.037 0.000 2.995 48 T HA -0.024 4.326 4.350 0.000 0.000 0.269 48 T C 0.891 175.638 174.700 0.078 0.000 1.091 48 T CA 0.905 63.027 62.100 0.036 0.000 1.128 48 T CB -0.437 68.442 68.868 0.018 0.000 0.891 48 T HN 0.629 nan 8.240 nan 0.000 0.492 49 S N 1.999 117.778 115.700 0.131 0.000 2.222 49 S HA 0.447 4.917 4.470 0.000 0.000 0.173 49 S C -2.740 172.037 174.600 0.295 0.000 1.466 49 S CA -1.565 56.752 58.200 0.195 0.000 1.184 49 S CB 0.495 63.802 63.200 0.179 0.000 1.168 49 S HN 0.277 nan 8.310 nan 0.000 0.475 50 P HA 0.238 nan 4.420 nan 0.000 0.269 50 P C -0.517 176.916 177.300 0.220 0.000 1.217 50 P CA -0.089 63.045 63.100 0.057 0.000 0.783 50 P CB 0.266 31.939 31.700 -0.044 0.000 0.898 51 W N 0.427 121.789 121.300 0.104 0.000 3.062 51 W HA 0.571 5.231 4.660 0.000 0.000 0.336 51 W C -1.267 175.362 176.519 0.183 0.000 1.224 51 W CA -0.733 56.682 57.345 0.116 0.000 1.159 51 W CB 0.471 30.003 29.460 0.119 0.000 1.454 51 W HN 0.076 nan 8.180 nan 0.000 0.569 52 N N 0.896 119.824 118.700 0.380 0.000 2.404 52 N HA 0.668 5.408 4.740 0.000 0.000 0.297 52 N C -1.483 174.222 175.510 0.325 0.000 1.163 52 N CA -0.653 52.543 53.050 0.244 0.000 0.864 52 N CB 2.024 40.593 38.487 0.137 0.000 1.247 52 N HN 0.437 nan 8.380 nan 0.000 0.510 53 L N 0.840 122.150 121.223 0.144 0.000 2.334 53 L HA 0.429 4.769 4.340 0.000 0.000 0.273 53 L C -0.683 176.253 176.870 0.110 0.000 1.013 53 L CA -0.549 54.437 54.840 0.244 0.000 0.816 53 L CB 1.223 43.416 42.059 0.222 0.000 1.278 53 L HN 0.450 nan 8.230 nan 0.000 0.431 54 H N 0.650 119.856 119.070 0.227 0.000 2.727 54 H HA 0.366 4.922 4.556 0.000 0.000 0.330 54 H C -0.669 174.617 175.328 -0.071 0.000 0.986 54 H CA -0.764 55.340 56.048 0.092 0.000 1.251 54 H CB 1.365 31.149 29.762 0.037 0.000 1.493 54 H HN 0.403 nan 8.280 nan 0.000 0.515 55 R N 3.163 123.535 120.500 -0.212 0.000 2.538 55 R HA 0.008 4.348 4.340 0.000 0.000 0.282 55 R C -0.680 175.410 176.300 -0.351 0.000 1.009 55 R CA 0.217 55.908 56.100 -0.681 0.000 1.063 55 R CB 0.250 30.147 30.300 -0.672 0.000 0.945 55 R HN 0.797 nan 8.270 nan 0.000 0.414 56 N N 3.656 122.119 118.700 -0.395 0.000 2.664 56 N HA 0.052 4.792 4.740 0.000 0.000 0.257 56 N C -1.461 173.908 175.510 -0.235 0.000 1.108 56 N CA -0.383 52.529 53.050 -0.229 0.000 0.822 56 N CB 1.102 39.499 38.487 -0.149 0.000 1.199 56 N HN 0.666 nan 8.380 nan 0.000 0.529 57 E N 1.814 121.893 120.200 -0.202 0.000 2.227 57 E HA 0.185 4.535 4.350 0.000 0.000 0.282 57 E C -1.376 175.160 176.600 -0.107 0.000 1.015 57 E CA -0.484 55.817 56.400 -0.166 0.000 0.823 57 E CB 0.980 30.590 29.700 -0.150 0.000 1.081 57 E HN 0.408 nan 8.360 nan 0.000 0.396 58 D N 5.765 126.112 120.400 -0.089 0.000 2.575 58 D HA 0.138 4.778 4.640 0.000 0.000 0.250 58 D C -1.852 174.425 176.300 -0.038 0.000 1.279 58 D CA -1.570 52.397 54.000 -0.056 0.000 0.925 58 D CB 1.935 42.706 40.800 -0.048 0.000 1.261 58 D HN 0.237 nan 8.370 nan 0.000 0.567 59 P HA -0.186 nan 4.420 nan 0.000 0.212 59 P C 0.602 177.906 177.300 0.007 0.000 1.174 59 P CA 1.587 64.681 63.100 -0.009 0.000 0.934 59 P CB 0.093 31.788 31.700 -0.008 0.000 0.791 60 E N 1.690 121.894 120.200 0.006 0.000 2.148 60 E HA 0.174 4.524 4.350 0.000 0.000 0.308 60 E C 0.484 177.098 176.600 0.024 0.000 1.278 60 E CA -0.195 56.215 56.400 0.018 0.000 1.368 60 E CB -0.899 28.807 29.700 0.010 0.000 1.229 60 E HN 0.058 nan 8.360 nan 0.000 0.494 61 R N 0.397 120.921 120.500 0.040 0.000 2.633 61 R HA 0.306 4.646 4.340 0.000 0.000 0.255 61 R C -2.203 174.151 176.300 0.090 0.000 1.106 61 R CA -0.639 55.489 56.100 0.046 0.000 0.959 61 R CB 1.148 31.448 30.300 0.001 0.000 1.259 61 R HN 0.470 nan 8.270 nan 0.000 0.453 62 Y N 5.177 125.472 120.300 -0.007 0.000 2.350 62 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 62 Y C -2.030 173.871 175.900 0.001 0.000 0.961 62 Y CA -1.856 56.242 58.100 -0.002 0.000 1.100 62 Y CB 1.898 40.358 38.460 0.001 0.000 1.179 62 Y HN 0.382 nan 8.280 nan 0.000 0.454 63 P HA 0.096 nan 4.420 nan 0.000 0.282 63 P C 0.425 177.511 177.300 -0.357 0.000 1.274 63 P CA -0.003 62.611 63.100 -0.811 0.000 0.770 63 P CB 1.630 32.964 31.700 -0.611 0.000 0.867 64 S N 2.475 118.004 115.700 -0.285 0.000 2.413 64 S HA -0.118 4.352 4.470 0.000 0.000 0.237 64 S C 0.859 175.361 174.600 -0.162 0.000 1.044 64 S CA 0.937 59.051 58.200 -0.142 0.000 1.024 64 S CB -1.010 62.139 63.200 -0.085 0.000 0.829 64 S HN 0.334 nan 8.310 nan 0.000 0.475 65 V N 3.518 123.317 119.914 -0.191 0.000 2.370 65 V HA 0.596 4.716 4.120 0.000 0.000 0.279 65 V C -0.061 175.907 176.094 -0.210 0.000 1.029 65 V CA -0.893 61.271 62.300 -0.228 0.000 0.870 65 V CB 0.704 32.425 31.823 -0.170 0.000 0.984 65 V HN 0.539 nan 8.190 nan 0.000 0.451 66 I N 0.383 120.789 120.570 -0.273 0.000 2.545 66 I HA 0.628 4.798 4.170 0.000 0.000 0.292 66 I C -1.400 174.556 176.117 -0.269 0.000 1.040 66 I CA -0.793 60.411 61.300 -0.161 0.000 1.068 66 I CB 1.897 39.853 38.000 -0.073 0.000 1.251 66 I HN 0.482 nan 8.210 nan 0.000 0.424 67 W N 3.871 125.163 121.300 -0.014 0.000 2.308 67 W HA 0.518 5.178 4.660 0.000 0.000 0.311 67 W C -0.018 176.517 176.519 0.025 0.000 1.088 67 W CA -0.152 57.197 57.345 0.007 0.000 1.309 67 W CB 1.100 30.557 29.460 -0.006 0.000 1.229 67 W HN 0.496 nan 8.180 nan 0.000 0.427 68 E N 2.157 122.479 120.200 0.203 0.000 2.134 68 E HA 0.576 4.926 4.350 0.000 0.000 0.278 68 E C -0.203 176.521 176.600 0.207 0.000 0.959 68 E CA -0.494 55.987 56.400 0.136 0.000 0.783 68 E CB 0.991 30.722 29.700 0.051 0.000 1.095 68 E HN 0.488 nan 8.360 nan 0.000 0.399 69 A N 4.272 127.170 122.820 0.129 0.000 2.340 69 A HA 0.496 4.816 4.320 0.000 0.000 0.268 69 A C -0.390 177.266 177.584 0.120 0.000 1.100 69 A CA -0.287 51.839 52.037 0.150 0.000 0.803 69 A CB 0.658 19.561 19.000 -0.161 0.000 1.043 69 A HN 0.505 nan 8.150 nan 0.000 0.488 70 K N 1.569 122.113 120.400 0.240 0.000 2.565 70 K HA 0.461 4.781 4.320 0.000 0.000 0.249 70 K C -1.208 175.529 176.600 0.229 0.000 0.958 70 K CA -0.325 56.065 56.287 0.171 0.000 0.806 70 K CB 1.046 33.641 32.500 0.157 0.000 1.194 70 K HN 0.735 nan 8.250 nan 0.000 0.434 71 c N 3.568 122.263 118.600 0.158 0.000 2.657 71 c HA 0.126 4.696 4.570 0.000 0.000 0.420 71 c C 1.833 175.985 174.090 0.103 0.000 1.323 71 c CA -0.320 56.115 56.329 0.177 0.000 1.894 71 c CB 0.195 42.781 42.510 0.127 0.000 2.681 71 c HN 0.989 nan 8.230 nan 0.000 0.613 72 R N 0.000 120.511 120.500 0.018 0.000 2.119 72 R HA 0.056 4.397 4.340 0.000 0.000 0.222 72 R C 0.209 176.272 176.300 -0.394 0.000 1.088 72 R CA 1.196 57.148 56.100 -0.245 0.000 0.984 72 R CB 0.011 30.023 30.300 -0.481 0.000 0.884 72 R HN 0.895 nan 8.270 nan 0.000 0.447 73 H N -2.779 116.344 119.070 0.089 0.000 2.946 73 H HA 0.144 4.700 4.556 0.000 0.000 0.365 73 H C -0.138 175.232 175.328 0.071 0.000 1.197 73 H CA -0.824 55.265 56.048 0.067 0.000 1.131 73 H CB 1.653 31.425 29.762 0.017 0.000 1.849 73 H HN -0.146 nan 8.280 nan 0.000 0.555 74 L N 0.578 121.945 121.223 0.240 0.000 2.095 74 L HA 0.273 4.613 4.340 0.000 0.000 0.204 74 L C 1.107 178.042 176.870 0.109 0.000 1.080 74 L CA 1.718 56.671 54.840 0.187 0.000 0.759 74 L CB -0.512 41.695 42.059 0.247 0.000 0.914 74 L HN 0.687 nan 8.230 nan 0.000 0.439 75 G N -1.667 107.100 108.800 -0.055 0.000 2.563 75 G HA2 0.377 4.337 3.960 0.000 0.000 0.283 75 G HA3 0.377 4.337 3.960 0.000 0.000 0.283 75 G C -1.016 173.793 174.900 -0.153 0.000 1.309 75 G CA -0.161 44.740 45.100 -0.332 0.000 1.022 75 G HN 0.339 nan 8.290 nan 0.000 0.501 76 c N -0.212 118.286 118.600 -0.170 0.000 2.435 76 c HA 0.489 5.059 4.570 0.000 0.000 0.333 76 c C 0.276 174.293 174.090 -0.121 0.000 1.202 76 c CA -0.904 55.381 56.329 -0.073 0.000 1.830 76 c CB 0.858 43.354 42.510 -0.023 0.000 2.326 76 c HN 0.469 nan 8.230 nan 0.000 0.507 77 I N 3.671 124.199 120.570 -0.069 0.000 2.710 77 I HA 0.091 4.261 4.170 0.000 0.000 0.286 77 I C 0.507 176.592 176.117 -0.053 0.000 1.181 77 I CA 0.847 62.100 61.300 -0.077 0.000 1.430 77 I CB -0.569 37.409 38.000 -0.038 0.000 1.367 77 I HN 0.902 nan 8.210 nan 0.000 0.577 78 N N 4.094 122.761 118.700 -0.054 0.000 2.671 78 N HA 0.548 5.288 4.740 0.000 0.000 0.303 78 N C 0.852 176.348 175.510 -0.023 0.000 1.277 78 N CA -0.374 52.659 53.050 -0.029 0.000 0.933 78 N CB 0.844 39.321 38.487 -0.016 0.000 1.190 78 N HN 0.475 nan 8.380 nan 0.000 0.600 79 A N -0.594 122.216 122.820 -0.016 0.000 1.978 79 A HA -0.192 4.128 4.320 0.000 0.000 0.220 79 A C 1.268 178.843 177.584 -0.015 0.000 1.170 79 A CA 1.670 53.698 52.037 -0.014 0.000 0.636 79 A CB -0.861 18.132 19.000 -0.011 0.000 0.810 79 A HN 0.773 nan 8.150 nan 0.000 0.448 80 D N -1.481 118.911 120.400 -0.014 0.000 2.347 80 D HA 0.177 4.817 4.640 0.000 0.000 0.215 80 D C 1.438 177.726 176.300 -0.020 0.000 0.976 80 D CA 1.173 55.165 54.000 -0.014 0.000 0.884 80 D CB 0.006 40.801 40.800 -0.008 0.000 0.915 80 D HN 0.642 nan 8.370 nan 0.000 0.526 81 G N 0.966 109.749 108.800 -0.028 0.000 2.141 81 G HA2 -0.232 3.728 3.960 0.000 0.000 0.242 81 G HA3 -0.232 3.728 3.960 0.000 0.000 0.242 81 G C 0.174 175.042 174.900 -0.052 0.000 0.982 81 G CA -0.305 44.773 45.100 -0.036 0.000 0.662 81 G HN 0.197 nan 8.290 nan 0.000 0.527 82 N N -0.285 118.380 118.700 -0.059 0.000 2.472 82 N HA 0.526 5.266 4.740 0.000 0.000 0.289 82 N C 0.404 175.824 175.510 -0.150 0.000 1.156 82 N CA -0.433 52.568 53.050 -0.083 0.000 0.940 82 N CB 1.708 40.169 38.487 -0.044 0.000 1.200 82 N HN 0.077 nan 8.380 nan 0.000 0.511 83 V N 1.119 120.898 119.914 -0.225 0.000 2.485 83 V HA 0.014 4.135 4.120 0.000 0.000 0.287 83 V C 0.300 176.146 176.094 -0.412 0.000 1.022 83 V CA 0.122 62.184 62.300 -0.397 0.000 1.067 83 V CB 0.194 31.725 31.823 -0.486 0.000 0.967 83 V HN 0.571 nan 8.190 nan 0.000 0.479 84 D N 3.804 123.940 120.400 -0.439 0.000 2.481 84 D HA 0.291 4.931 4.640 0.000 0.000 0.246 84 D C -0.250 175.818 176.300 -0.387 0.000 1.109 84 D CA -0.538 53.298 54.000 -0.273 0.000 0.845 84 D CB 1.283 42.052 40.800 -0.051 0.000 1.160 84 D HN 0.478 nan 8.370 nan 0.000 0.534 85 Y N 1.727 121.948 120.300 -0.132 0.000 2.495 85 Y HA 0.146 4.696 4.550 0.000 0.000 0.293 85 Y C 1.265 177.059 175.900 -0.177 0.000 1.186 85 Y CA -0.099 57.919 58.100 -0.137 0.000 1.266 85 Y CB 0.026 38.403 38.460 -0.139 0.000 1.101 85 Y HN 0.549 nan 8.280 nan 0.000 0.517 86 H N 0.303 119.423 119.070 0.083 0.000 2.556 86 H HA 0.124 4.680 4.556 0.000 0.000 0.268 86 H C 0.455 175.803 175.328 0.032 0.000 0.996 86 H CA 0.448 56.528 56.048 0.053 0.000 1.157 86 H CB 0.040 29.820 29.762 0.031 0.000 1.355 86 H HN 0.252 nan 8.280 nan 0.000 0.597 87 M N -1.377 118.283 119.600 0.099 0.000 2.644 87 M HA 0.377 4.857 4.480 0.000 0.000 0.273 87 M C -1.802 174.518 176.300 0.034 0.000 1.253 87 M CA -0.840 54.497 55.300 0.061 0.000 0.852 87 M CB 2.551 35.180 32.600 0.048 0.000 1.708 87 M HN -0.159 nan 8.290 nan 0.000 0.471 88 N N 0.158 118.882 118.700 0.041 0.000 2.269 88 N HA 0.493 5.233 4.740 0.000 0.000 0.304 88 N C -1.294 174.244 175.510 0.047 0.000 1.072 88 N CA -0.799 52.279 53.050 0.046 0.000 0.802 88 N CB 2.454 40.977 38.487 0.059 0.000 1.348 88 N HN 0.586 nan 8.380 nan 0.000 0.484 89 S N 1.201 116.938 115.700 0.062 0.000 2.505 89 S HA 0.250 4.720 4.470 0.000 0.000 0.276 89 S C 0.048 174.684 174.600 0.061 0.000 1.274 89 S CA -0.685 57.562 58.200 0.079 0.000 1.053 89 S CB 0.256 63.527 63.200 0.118 0.000 0.919 89 S HN 0.375 nan 8.310 nan 0.000 0.490 90 V N 1.858 121.797 119.914 0.040 0.000 2.735 90 V HA 0.743 4.863 4.120 0.000 0.000 0.310 90 V C -2.825 173.259 176.094 -0.015 0.000 1.061 90 V CA -3.012 59.297 62.300 0.016 0.000 0.913 90 V CB 1.713 33.541 31.823 0.009 0.000 1.005 90 V HN 0.536 nan 8.190 nan 0.000 0.428 91 P HA 0.432 nan 4.420 nan 0.000 0.275 91 P C -0.580 176.664 177.300 -0.094 0.000 1.227 91 P CA -0.058 62.992 63.100 -0.083 0.000 0.781 91 P CB 0.955 32.617 31.700 -0.063 0.000 0.906 92 I N 3.154 123.636 120.570 -0.147 0.000 2.297 92 I HA 0.144 4.314 4.170 0.000 0.000 0.291 92 I C 1.040 177.096 176.117 -0.103 0.000 1.033 92 I CA -0.370 60.859 61.300 -0.117 0.000 1.253 92 I CB 0.420 38.340 38.000 -0.133 0.000 1.396 92 I HN 0.120 nan 8.210 nan 0.000 0.476 93 Q N 5.657 125.417 119.800 -0.067 0.000 2.259 93 Q HA 0.483 4.823 4.340 0.000 0.000 0.246 93 Q C -0.704 175.272 176.000 -0.041 0.000 0.920 93 Q CA -0.634 55.138 55.803 -0.051 0.000 0.895 93 Q CB 2.224 30.939 28.738 -0.038 0.000 1.220 93 Q HN 0.464 nan 8.270 nan 0.000 0.439 94 Q N 0.793 120.574 119.800 -0.033 0.000 2.379 94 Q HA 0.218 4.558 4.340 0.000 0.000 0.278 94 Q C -1.452 174.540 176.000 -0.014 0.000 1.068 94 Q CA -0.453 55.337 55.803 -0.022 0.000 0.816 94 Q CB 1.752 30.478 28.738 -0.020 0.000 1.387 94 Q HN 0.333 nan 8.270 nan 0.000 0.413 95 E N 2.653 122.848 120.200 -0.009 0.000 2.289 95 E HA 0.348 4.698 4.350 0.000 0.000 0.278 95 E C -0.486 176.115 176.600 0.001 0.000 1.032 95 E CA 0.002 56.400 56.400 -0.004 0.000 0.854 95 E CB 0.963 30.662 29.700 -0.002 0.000 1.046 95 E HN 0.547 nan 8.360 nan 0.000 0.409 96 I N 2.863 123.435 120.570 0.003 0.000 2.582 96 I HA 0.202 4.373 4.170 0.000 0.000 0.292 96 I C -0.385 175.740 176.117 0.014 0.000 1.066 96 I CA -0.820 60.486 61.300 0.010 0.000 1.053 96 I CB 1.743 39.749 38.000 0.010 0.000 1.241 96 I HN 0.222 nan 8.210 nan 0.000 0.421 97 L N 6.422 127.658 121.223 0.023 0.000 2.367 97 L HA 0.469 4.809 4.340 0.000 0.000 0.275 97 L C -0.387 176.508 176.870 0.041 0.000 1.129 97 L CA -0.100 54.757 54.840 0.029 0.000 0.839 97 L CB 0.923 43.002 42.059 0.033 0.000 1.133 97 L HN 0.317 nan 8.230 nan 0.000 0.453 116 L N 3.823 125.038 121.223 -0.013 0.000 2.275 116 L HA 0.806 5.146 4.340 0.000 0.000 0.288 116 L C -0.957 175.900 176.870 -0.020 0.000 1.046 116 L CA -0.221 54.610 54.840 -0.016 0.000 0.805 116 L CB 1.428 43.476 42.059 -0.018 0.000 1.193 116 L HN 0.542 nan 8.230 nan 0.000 0.426 117 V N 3.744 123.645 119.914 -0.021 0.000 2.735 117 V HA 0.479 4.599 4.120 0.000 0.000 0.310 117 V C -0.288 175.785 176.094 -0.035 0.000 1.061 117 V CA -0.612 61.675 62.300 -0.022 0.000 0.913 117 V CB 2.429 34.246 31.823 -0.010 0.000 1.005 117 V HN 0.810 nan 8.190 nan 0.000 0.428 118 S N 3.025 118.700 115.700 -0.042 0.000 2.430 118 S HA 0.284 4.754 4.470 0.000 0.000 0.289 118 S C 0.732 175.270 174.600 -0.104 0.000 1.143 118 S CA -0.476 57.678 58.200 -0.077 0.000 1.067 118 S CB 1.397 64.553 63.200 -0.073 0.000 0.964 118 S HN 0.517 nan 8.310 nan 0.000 0.485 119 V N 2.543 122.365 119.914 -0.153 0.000 2.992 119 V HA 0.371 4.491 4.120 0.000 0.000 0.250 119 V C 1.228 177.092 176.094 -0.384 0.000 1.090 119 V CA 0.982 63.185 62.300 -0.162 0.000 1.101 119 V CB -0.529 31.232 31.823 -0.104 0.000 0.743 119 V HN 0.912 nan 8.190 nan 0.000 0.468 120 G N -1.744 106.676 108.800 -0.633 0.000 2.342 120 G HA2 0.407 4.367 3.960 0.000 0.000 0.297 120 G HA3 0.407 4.367 3.960 0.000 0.000 0.297 120 G C -1.915 172.434 174.900 -0.918 0.000 1.313 120 G CA -0.118 44.123 45.100 -1.432 0.000 0.830 120 G HN 0.025 nan 8.290 nan 0.000 0.506 121 c N -0.455 117.594 118.600 -0.918 0.000 2.563 121 c HA 0.936 5.506 4.570 0.000 0.000 0.314 121 c C 0.577 174.644 174.090 -0.038 0.000 1.199 121 c CA -0.376 55.819 56.329 -0.224 0.000 1.564 121 c CB 1.327 43.877 42.510 0.067 0.000 2.173 121 c HN 0.982 nan 8.230 nan 0.000 0.485 122 T N -0.050 114.497 114.554 -0.011 0.000 2.910 122 T HA 0.584 4.934 4.350 0.000 0.000 0.287 122 T C -0.940 173.786 174.700 0.043 0.000 1.050 122 T CA -0.316 61.800 62.100 0.028 0.000 1.011 122 T CB 1.290 70.155 68.868 -0.005 0.000 1.195 122 T HN 0.884 nan 8.240 nan 0.000 0.540 123 c N 3.854 122.478 118.600 0.040 0.000 2.322 123 c HA 0.840 5.410 4.570 0.000 0.000 0.324 123 c C -0.271 173.834 174.090 0.025 0.000 1.284 123 c CA -0.443 55.908 56.329 0.037 0.000 1.606 123 c CB -1.063 41.469 42.510 0.037 0.000 2.251 123 c HN 0.731 nan 8.230 nan 0.000 0.502 124 V N 4.858 124.788 119.914 0.026 0.000 2.581 124 V HA 0.909 5.029 4.120 0.000 0.000 0.303 124 V C 0.095 176.206 176.094 0.029 0.000 1.041 124 V CA -0.080 62.234 62.300 0.022 0.000 0.907 124 V CB 1.419 33.253 31.823 0.019 0.000 0.994 124 V HN 0.961 nan 8.190 nan 0.000 0.442 125 T N 0.906 115.476 114.554 0.027 0.000 2.950 125 T HA 0.669 5.019 4.350 0.000 0.000 0.288 125 T C -1.456 173.263 174.700 0.032 0.000 1.035 125 T CA -1.424 60.697 62.100 0.034 0.000 1.028 125 T CB 1.569 70.454 68.868 0.029 0.000 1.109 125 T HN 0.679 nan 8.240 nan 0.000 0.514 126 P HA 0.312 nan 4.420 nan 0.000 0.245 126 P C -0.245 177.069 177.300 0.023 0.000 1.212 126 P CA 0.139 63.258 63.100 0.032 0.000 0.774 126 P CB -0.018 31.706 31.700 0.041 0.000 0.999 127 I N -0.216 120.365 120.570 0.019 0.000 2.433 127 I HA 0.181 4.351 4.170 0.000 0.000 0.292 127 I C 0.821 176.943 176.117 0.008 0.000 1.001 127 I CA -1.444 59.863 61.300 0.012 0.000 1.119 127 I CB 2.211 40.215 38.000 0.007 0.000 1.289 127 I HN -0.354 nan 8.210 nan 0.000 0.438 128 V N 0.000 119.917 119.914 0.006 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.302 62.300 0.003 0.000 1.235 128 V CB 0.000 31.824 31.823 0.002 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556