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 2clr_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 2.525 123.071 120.570 -0.039 0.000 2.683 1 I HA 0.016 3.521 4.170 -1.109 0.000 0.286 1 I C -0.244 175.893 176.117 0.035 0.000 1.175 1 I CA 0.765 62.039 61.300 -0.043 0.000 1.429 1 I CB 0.444 38.348 38.000 -0.159 0.000 1.371 1 I HN 0.538 nan 8.210 nan 0.000 0.569 2 Q N 6.715 126.567 119.800 0.086 0.000 2.263 2 Q HA 0.515 4.189 4.340 -1.109 0.000 0.266 2 Q C -1.242 174.877 176.000 0.198 0.000 1.002 2 Q CA -0.914 55.000 55.803 0.185 0.000 0.790 2 Q CB 2.597 31.418 28.738 0.138 0.000 1.272 2 Q HN 0.524 nan 8.270 nan 0.000 0.435 3 R N 0.656 121.330 120.500 0.290 0.000 2.599 3 R HA 0.461 4.136 4.340 -1.109 0.000 0.295 3 R C -0.725 175.716 176.300 0.235 0.000 0.963 3 R CA -0.536 55.698 56.100 0.223 0.000 0.883 3 R CB 1.710 32.128 30.300 0.196 0.000 1.171 3 R HN 0.397 nan 8.270 nan 0.000 0.450 4 T N 4.756 119.404 114.554 0.157 0.000 2.870 4 T HA 0.172 3.856 4.350 -1.109 0.000 0.300 4 T C -2.033 172.704 174.700 0.061 0.000 0.989 4 T CA -1.054 61.106 62.100 0.101 0.000 1.139 4 T CB 0.512 69.428 68.868 0.081 0.000 0.920 4 T HN 0.360 nan 8.240 nan 0.000 0.537 5 P HA 0.211 nan 4.420 nan 0.000 0.276 5 P C -0.462 176.839 177.300 0.001 0.000 1.230 5 P CA -0.544 62.549 63.100 -0.012 0.000 0.776 5 P CB 0.846 32.350 31.700 -0.326 0.000 0.888 6 K N 3.115 123.541 120.400 0.043 0.000 2.154 6 K HA 0.542 4.197 4.320 -1.109 0.000 0.264 6 K C 0.139 176.751 176.600 0.019 0.000 1.008 6 K CA -0.578 55.730 56.287 0.035 0.000 0.937 6 K CB 0.736 33.266 32.500 0.050 0.000 1.002 6 K HN 0.456 nan 8.250 nan 0.000 0.469 7 I N 1.668 122.264 120.570 0.043 0.000 2.533 7 I HA 0.208 3.712 4.170 -1.109 0.000 0.290 7 I C -0.765 175.434 176.117 0.137 0.000 1.056 7 I CA -0.723 60.617 61.300 0.068 0.000 1.057 7 I CB 2.103 40.122 38.000 0.033 0.000 1.240 7 I HN 0.407 nan 8.210 nan 0.000 0.423 8 Q N 4.697 124.638 119.800 0.235 0.000 2.285 8 Q HA 0.562 4.236 4.340 -1.109 0.000 0.269 8 Q C -1.488 174.793 176.000 0.468 0.000 1.030 8 Q CA -0.684 55.310 55.803 0.320 0.000 0.788 8 Q CB 3.766 32.682 28.738 0.296 0.000 1.266 8 Q HN 0.483 nan 8.270 nan 0.000 0.438 9 V N 4.864 125.034 119.914 0.427 0.000 2.409 9 V HA 0.758 4.213 4.120 -1.109 0.000 0.291 9 V C -1.818 174.594 176.094 0.530 0.000 1.020 9 V CA -0.166 62.337 62.300 0.338 0.000 0.848 9 V CB 0.759 32.718 31.823 0.227 0.000 0.990 9 V HN 0.758 nan 8.190 nan 0.000 0.430 10 Y N 2.575 122.976 120.300 0.169 0.000 2.750 10 Y HA 0.813 4.688 4.550 -1.126 0.000 0.335 10 Y C -0.475 175.456 175.900 0.051 0.000 1.252 10 Y CA -0.777 57.479 58.100 0.261 0.000 1.064 10 Y CB 0.719 39.308 38.460 0.215 0.000 1.321 10 Y HN 0.633 nan 8.280 nan 0.000 0.451 11 S N 0.451 116.315 115.700 0.274 0.000 2.690 11 S HA 0.485 4.290 4.470 -1.109 0.000 0.291 11 S C 0.709 175.423 174.600 0.190 0.000 1.138 11 S CA -0.564 57.710 58.200 0.122 0.000 1.013 11 S CB 2.292 65.693 63.200 0.334 0.000 1.053 11 S HN 1.001 nan 8.310 nan 0.000 0.539 12 R N 0.409 120.962 120.500 0.088 0.000 2.066 12 R HA -0.021 3.654 4.340 -1.109 0.000 0.232 12 R C 0.146 176.364 176.300 -0.137 0.000 1.131 12 R CA 1.125 57.178 56.100 -0.078 0.000 0.955 12 R CB -0.171 29.981 30.300 -0.247 0.000 0.851 12 R HN 0.777 nan 8.270 nan 0.000 0.432 13 H N -0.544 118.627 119.070 0.169 0.000 2.710 13 H HA 0.346 4.241 4.556 -1.102 0.000 0.361 13 H C -2.335 173.096 175.328 0.172 0.000 1.175 13 H CA -2.622 53.508 56.048 0.138 0.000 1.206 13 H CB 1.318 31.144 29.762 0.107 0.000 1.750 13 H HN 0.018 nan 8.280 nan 0.000 0.553 14 P HA 0.010 nan 4.420 nan 0.000 0.265 14 P C -0.714 176.726 177.300 0.232 0.000 1.193 14 P CA 0.084 63.319 63.100 0.225 0.000 0.765 14 P CB 0.421 32.212 31.700 0.151 0.000 0.823 15 A N 3.708 126.699 122.820 0.286 0.000 2.347 15 A HA 0.290 3.945 4.320 -1.109 0.000 0.287 15 A C 0.208 177.891 177.584 0.165 0.000 1.199 15 A CA -0.189 52.021 52.037 0.289 0.000 0.851 15 A CB -0.239 19.125 19.000 0.607 0.000 1.118 15 A HN 0.592 nan 8.150 nan 0.000 0.525 16 E N 3.581 123.837 120.200 0.092 0.000 2.218 16 E HA 0.262 3.947 4.350 -1.109 0.000 0.263 16 E C -1.150 175.462 176.600 0.019 0.000 0.879 16 E CA -1.187 55.243 56.400 0.050 0.000 0.762 16 E CB 0.887 30.605 29.700 0.030 0.000 1.166 16 E HN 0.535 nan 8.360 nan 0.000 0.415 17 N N 1.776 120.494 118.700 0.030 0.000 2.293 17 N HA 0.010 4.085 4.740 -1.109 0.000 0.253 17 N C 1.212 176.714 175.510 -0.015 0.000 1.248 17 N CA 1.821 54.880 53.050 0.015 0.000 0.845 17 N CB 0.571 39.078 38.487 0.034 0.000 1.073 17 N HN 1.001 nan 8.380 nan 0.000 0.464 18 G N 0.645 109.424 108.800 -0.035 0.000 2.184 18 G HA2 -0.310 2.985 3.960 -1.109 0.000 0.264 18 G HA3 -0.310 2.985 3.960 -1.109 0.000 0.264 18 G C -0.156 174.705 174.900 -0.066 0.000 0.975 18 G CA 0.368 45.443 45.100 -0.043 0.000 0.642 18 G HN 0.581 nan 8.290 nan 0.000 0.536 19 K N 1.025 121.371 120.400 -0.089 0.000 2.221 19 K HA 0.559 4.213 4.320 -1.109 0.000 0.258 19 K C 0.552 177.061 176.600 -0.151 0.000 0.944 19 K CA -0.026 56.203 56.287 -0.096 0.000 0.823 19 K CB 1.775 34.234 32.500 -0.069 0.000 1.113 19 K HN 0.394 nan 8.250 nan 0.000 0.431 20 S N 2.286 117.911 115.700 -0.126 0.000 2.560 20 S HA 0.129 3.934 4.470 -1.109 0.000 0.284 20 S C 0.075 174.615 174.600 -0.100 0.000 1.327 20 S CA -0.357 57.756 58.200 -0.146 0.000 1.055 20 S CB 0.499 63.638 63.200 -0.101 0.000 0.868 20 S HN 0.676 nan 8.310 nan 0.000 0.506 21 N N 0.159 118.784 118.700 -0.125 0.000 3.344 21 N HA 0.557 4.632 4.740 -1.109 0.000 0.296 21 N C -2.125 173.490 175.510 0.174 0.000 1.571 21 N CA -0.767 52.356 53.050 0.121 0.000 0.844 21 N CB 1.174 39.678 38.487 0.029 0.000 1.718 21 N HN 0.603 nan 8.380 nan 0.000 0.589 22 F N 1.000 121.114 119.950 0.273 0.000 2.539 22 F HA 0.467 4.333 4.527 -1.101 0.000 0.318 22 F C -0.219 175.516 175.800 -0.109 0.000 1.135 22 F CA -0.704 57.369 58.000 0.121 0.000 0.915 22 F CB 1.570 40.576 39.000 0.010 0.000 1.176 22 F HN 0.211 nan 8.300 nan 0.000 0.440 23 L N 5.384 126.364 121.223 -0.406 0.000 2.276 23 L HA 0.519 4.194 4.340 -1.109 0.000 0.286 23 L C -0.812 175.790 176.870 -0.445 0.000 1.061 23 L CA -0.075 54.200 54.840 -0.943 0.000 0.807 23 L CB 0.241 41.316 42.059 -1.639 0.000 1.177 23 L HN 0.471 nan 8.230 nan 0.000 0.429 24 N N 3.483 121.872 118.700 -0.519 0.000 2.335 24 N HA 0.514 4.589 4.740 -1.109 0.000 0.304 24 N C -1.514 173.769 175.510 -0.378 0.000 1.135 24 N CA -0.387 52.397 53.050 -0.444 0.000 0.817 24 N CB 1.925 39.903 38.487 -0.849 0.000 1.294 24 N HN 0.633 nan 8.380 nan 0.000 0.497 25 c N 2.439 121.000 118.600 -0.065 0.000 2.522 25 c HA 0.421 4.326 4.570 -1.109 0.000 0.344 25 c C -1.411 172.866 174.090 0.312 0.000 1.104 25 c CA -0.747 55.643 56.329 0.101 0.000 1.317 25 c CB -1.088 41.454 42.510 0.053 0.000 1.896 25 c HN 0.688 nan 8.230 nan 0.000 0.443 26 Y N 6.659 127.121 120.300 0.271 0.000 2.335 26 Y HA 0.613 4.418 4.550 -1.243 0.000 0.339 26 Y C -0.119 175.941 175.900 0.267 0.000 0.987 26 Y CA -0.626 57.666 58.100 0.321 0.000 1.140 26 Y CB 1.383 40.083 38.460 0.401 0.000 1.173 26 Y HN 0.696 nan 8.280 nan 0.000 0.486 27 V N 3.643 123.518 119.914 -0.065 0.000 2.435 27 V HA 0.932 4.387 4.120 -1.109 0.000 0.290 27 V C -0.495 175.543 176.094 -0.094 0.000 1.030 27 V CA -0.295 61.944 62.300 -0.102 0.000 0.881 27 V CB 0.819 32.563 31.823 -0.132 0.000 0.983 27 V HN 0.853 nan 8.190 nan 0.000 0.445 28 S N 1.727 117.428 115.700 0.001 0.000 2.638 28 S HA 0.836 4.641 4.470 -1.109 0.000 0.274 28 S C 0.585 175.314 174.600 0.216 0.000 1.157 28 S CA -0.072 58.185 58.200 0.095 0.000 0.826 28 S CB 1.239 64.327 63.200 -0.186 0.000 1.139 28 S HN 2.635 nan 8.310 nan 0.000 0.474 29 G N 0.464 109.343 108.800 0.131 0.000 2.198 29 G HA2 -0.189 3.105 3.960 -1.109 0.000 0.260 29 G HA3 -0.189 3.105 3.960 -1.109 0.000 0.260 29 G C -0.257 174.737 174.900 0.157 0.000 1.025 29 G CA 0.678 45.841 45.100 0.105 0.000 0.769 29 G HN 1.641 nan 8.290 nan 0.000 0.507 30 F N -1.444 118.547 119.950 0.069 0.000 2.497 30 F HA 0.920 4.781 4.527 -1.110 0.000 0.331 30 F C 0.005 175.954 175.800 0.247 0.000 1.060 30 F CA -1.969 56.051 58.000 0.033 0.000 0.989 30 F CB 1.367 40.209 39.000 -0.263 0.000 1.245 30 F HN 0.194 nan 8.300 nan 0.000 0.486 31 H N 0.815 120.136 119.070 0.419 0.000 3.151 31 H HA 0.332 4.224 4.556 -1.108 0.000 0.333 31 H C -2.897 172.730 175.328 0.497 0.000 1.093 31 H CA -1.502 54.806 56.048 0.434 0.000 1.342 31 H CB 2.682 32.553 29.762 0.182 0.000 1.983 31 H HN 0.511 nan 8.280 nan 0.000 0.503 32 P HA 0.012 nan 4.420 nan 0.000 0.286 32 P C 0.492 178.006 177.300 0.357 0.000 1.293 32 P CA -0.041 63.279 63.100 0.366 0.000 0.770 32 P CB 0.845 32.682 31.700 0.229 0.000 1.206 33 S N -1.848 113.813 115.700 -0.066 0.000 2.428 33 S HA -0.087 3.718 4.470 -1.109 0.000 0.230 33 S C 0.432 175.070 174.600 0.063 0.000 1.014 33 S CA 0.280 58.306 58.200 -0.291 0.000 0.957 33 S CB -1.367 61.182 63.200 -1.084 0.000 0.784 33 S HN 0.536 nan 8.310 nan 0.000 0.499 34 D N 1.524 121.949 120.400 0.042 0.000 2.417 34 D HA 0.502 4.476 4.640 -1.109 0.000 0.250 34 D C -0.374 175.982 176.300 0.092 0.000 1.166 34 D CA -0.223 53.791 54.000 0.023 0.000 0.881 34 D CB 0.495 41.280 40.800 -0.026 0.000 1.164 34 D HN 0.476 nan 8.370 nan 0.000 0.467 35 I N -0.379 120.193 120.570 0.004 0.000 2.841 35 I HA 0.245 3.750 4.170 -1.109 0.000 0.298 35 I C -1.561 174.471 176.117 -0.141 0.000 1.304 35 I CA -0.826 60.429 61.300 -0.075 0.000 1.019 35 I CB 2.040 39.810 38.000 -0.383 0.000 1.282 35 I HN 0.291 nan 8.210 nan 0.000 0.432 36 E N 5.863 125.962 120.200 -0.168 0.000 2.165 36 E HA 0.556 4.241 4.350 -1.109 0.000 0.266 36 E C -1.504 174.913 176.600 -0.304 0.000 0.889 36 E CA -0.735 55.551 56.400 -0.190 0.000 0.756 36 E CB 2.651 32.280 29.700 -0.119 0.000 1.131 36 E HN 0.265 nan 8.360 nan 0.000 0.411 37 V N 3.336 122.959 119.914 -0.485 0.000 2.483 37 V HA 0.331 3.785 4.120 -1.109 0.000 0.297 37 V C -0.659 175.155 176.094 -0.467 0.000 1.027 37 V CA -0.865 61.046 62.300 -0.649 0.000 0.855 37 V CB 1.861 32.867 31.823 -1.361 0.000 0.995 37 V HN 0.655 nan 8.190 nan 0.000 0.424 38 D N 3.722 123.966 120.400 -0.261 0.000 2.481 38 D HA 0.600 4.575 4.640 -1.109 0.000 0.244 38 D C -0.761 175.483 176.300 -0.095 0.000 1.057 38 D CA -0.303 53.617 54.000 -0.135 0.000 0.848 38 D CB 2.862 43.610 40.800 -0.086 0.000 1.388 38 D HN 0.324 nan 8.370 nan 0.000 0.475 39 L N 2.196 123.390 121.223 -0.049 0.000 2.282 39 L HA 0.465 4.140 4.340 -1.109 0.000 0.288 39 L C -0.397 176.477 176.870 0.007 0.000 1.033 39 L CA -0.682 54.142 54.840 -0.026 0.000 0.807 39 L CB 1.108 43.142 42.059 -0.041 0.000 1.209 39 L HN 0.131 nan 8.230 nan 0.000 0.423 40 L N 4.038 125.279 121.223 0.030 0.000 2.322 40 L HA 0.510 4.185 4.340 -1.109 0.000 0.281 40 L C -0.210 176.668 176.870 0.013 0.000 1.014 40 L CA -0.623 54.230 54.840 0.021 0.000 0.815 40 L CB 1.853 43.913 42.059 0.002 0.000 1.247 40 L HN 0.513 nan 8.230 nan 0.000 0.421 41 K N 3.837 124.208 120.400 -0.047 0.000 2.316 41 K HA 0.233 3.887 4.320 -1.109 0.000 0.267 41 K C -0.309 176.176 176.600 -0.192 0.000 1.025 41 K CA -0.473 55.667 56.287 -0.244 0.000 0.896 41 K CB 0.508 32.936 32.500 -0.120 0.000 1.124 41 K HN 0.614 nan 8.250 nan 0.000 0.451 42 N N 3.554 122.116 118.700 -0.231 0.000 2.705 42 N HA -0.239 3.835 4.740 -1.109 0.000 0.255 42 N C 0.612 176.082 175.510 -0.067 0.000 1.008 42 N CA 1.396 54.372 53.050 -0.123 0.000 0.742 42 N CB -1.151 37.272 38.487 -0.108 0.000 0.906 42 N HN 1.114 nan 8.380 nan 0.000 0.541 43 G N -0.807 107.962 108.800 -0.051 0.000 2.417 43 G HA2 -0.380 2.915 3.960 -1.109 0.000 0.233 43 G HA3 -0.380 2.915 3.960 -1.109 0.000 0.233 43 G C 0.030 174.915 174.900 -0.025 0.000 1.103 43 G CA 0.701 45.783 45.100 -0.028 0.000 0.647 43 G HN 0.596 nan 8.290 nan 0.000 0.512 44 E N 0.807 120.989 120.200 -0.029 0.000 2.392 44 E HA 0.440 4.125 4.350 -1.109 0.000 0.256 44 E C 0.575 177.166 176.600 -0.014 0.000 1.145 44 E CA -0.664 55.724 56.400 -0.020 0.000 0.929 44 E CB 0.404 30.093 29.700 -0.018 0.000 0.998 44 E HN 0.380 nan 8.360 nan 0.000 0.442 45 R N 2.316 122.810 120.500 -0.009 0.000 2.457 45 R HA 0.326 4.000 4.340 -1.109 0.000 0.284 45 R C -0.397 175.905 176.300 0.004 0.000 1.024 45 R CA -0.480 55.617 56.100 -0.006 0.000 1.025 45 R CB 0.634 30.928 30.300 -0.009 0.000 1.063 45 R HN 0.462 nan 8.270 nan 0.000 0.493 46 I N 3.385 123.962 120.570 0.011 0.000 2.396 46 I HA 0.058 3.563 4.170 -1.109 0.000 0.292 46 I C 1.088 177.211 176.117 0.011 0.000 0.999 46 I CA -0.360 60.953 61.300 0.020 0.000 1.310 46 I CB 1.748 39.767 38.000 0.032 0.000 1.404 46 I HN 0.639 nan 8.210 nan 0.000 0.496 47 E N 3.178 123.384 120.200 0.010 0.000 2.075 47 E HA -0.075 3.610 4.350 -1.109 0.000 0.190 47 E C 0.815 177.415 176.600 0.000 0.000 0.969 47 E CA 0.864 57.267 56.400 0.006 0.000 0.815 47 E CB 0.003 29.706 29.700 0.005 0.000 0.776 47 E HN 0.234 nan 8.360 nan 0.000 0.457 48 K N 2.162 122.559 120.400 -0.005 0.000 2.278 48 K HA 0.148 3.803 4.320 -1.109 0.000 0.237 48 K C -1.151 175.425 176.600 -0.040 0.000 1.229 48 K CA -0.164 56.112 56.287 -0.019 0.000 1.155 48 K CB -0.652 31.840 32.500 -0.014 0.000 1.590 48 K HN -0.233 nan 8.250 nan 0.000 0.290 49 V N 4.036 123.925 119.914 -0.043 0.000 2.459 49 V HA 0.382 3.837 4.120 -1.109 0.000 0.295 49 V C 0.026 176.028 176.094 -0.153 0.000 1.029 49 V CA -0.779 61.477 62.300 -0.074 0.000 0.874 49 V CB 1.549 33.386 31.823 0.024 0.000 0.985 49 V HN 0.595 nan 8.190 nan 0.000 0.438 50 E N 3.586 123.516 120.200 -0.450 0.000 2.281 50 E HA 0.752 4.437 4.350 -1.109 0.000 0.257 50 E C -1.305 174.829 176.600 -0.776 0.000 0.971 50 E CA -0.835 55.183 56.400 -0.636 0.000 0.839 50 E CB 2.515 31.734 29.700 -0.802 0.000 1.238 50 E HN 0.964 nan 8.360 nan 0.000 0.412 51 H N -2.642 116.063 119.070 -0.609 0.000 3.016 51 H HA 0.391 4.275 4.556 -1.120 0.000 0.362 51 H C -0.647 174.606 175.328 -0.125 0.000 1.233 51 H CA -0.937 54.788 56.048 -0.539 0.000 1.124 51 H CB 0.920 29.934 29.762 -1.247 0.000 1.850 51 H HN 0.501 nan 8.280 nan 0.000 0.549 52 S N 0.590 116.376 115.700 0.144 0.000 2.606 52 S HA 0.091 3.896 4.470 -1.109 0.000 0.257 52 S C -0.267 174.407 174.600 0.123 0.000 1.327 52 S CA -0.663 57.623 58.200 0.144 0.000 0.984 52 S CB 0.365 63.685 63.200 0.201 0.000 0.941 52 S HN 0.679 nan 8.310 nan 0.000 0.576 53 D N 0.929 121.375 120.400 0.077 0.000 2.351 53 D HA 0.188 4.163 4.640 -1.109 0.000 0.251 53 D C 0.101 176.440 176.300 0.066 0.000 1.137 53 D CA -0.350 53.688 54.000 0.064 0.000 0.879 53 D CB 0.667 41.484 40.800 0.028 0.000 1.181 53 D HN 0.492 nan 8.370 nan 0.000 0.448 54 L N 2.368 123.635 121.223 0.073 0.000 2.667 54 L HA -0.030 3.645 4.340 -1.109 0.000 0.278 54 L C 0.194 177.068 176.870 0.006 0.000 1.217 54 L CA 1.127 55.987 54.840 0.033 0.000 0.935 54 L CB 0.074 42.132 42.059 -0.002 0.000 1.193 54 L HN 0.269 nan 8.230 nan 0.000 0.493 55 S N 3.745 119.357 115.700 -0.147 0.000 2.720 55 S HA 0.897 4.702 4.470 -1.109 0.000 0.287 55 S C -1.091 173.290 174.600 -0.365 0.000 1.168 55 S CA -0.428 57.575 58.200 -0.330 0.000 0.832 55 S CB 0.932 63.819 63.200 -0.521 0.000 1.166 55 S HN 0.550 nan 8.310 nan 0.000 0.493 56 F N -0.784 118.958 119.950 -0.347 0.000 2.662 56 F HA 0.822 4.698 4.527 -1.084 0.000 0.312 56 F C -0.229 175.614 175.800 0.073 0.000 1.113 56 F CA -0.963 56.910 58.000 -0.211 0.000 0.951 56 F CB 0.836 39.658 39.000 -0.297 0.000 1.344 56 F HN 0.387 nan 8.300 nan 0.000 0.462 57 S N 0.292 116.187 115.700 0.324 0.000 2.713 57 S HA 0.265 4.070 4.470 -1.109 0.000 0.277 57 S C 1.034 175.640 174.600 0.010 0.000 1.168 57 S CA -0.683 57.621 58.200 0.173 0.000 0.994 57 S CB 1.407 64.688 63.200 0.135 0.000 1.054 57 S HN 0.825 nan 8.310 nan 0.000 0.555 58 K N 1.067 121.403 120.400 -0.108 0.000 2.152 58 K HA -0.189 3.465 4.320 -1.109 0.000 0.206 58 K C 1.043 177.378 176.600 -0.441 0.000 1.048 58 K CA 1.885 58.006 56.287 -0.277 0.000 0.933 58 K CB -0.274 32.112 32.500 -0.190 0.000 0.721 58 K HN 0.694 nan 8.250 nan 0.000 0.447 59 D N -1.638 118.626 120.400 -0.226 0.000 2.349 59 D HA -0.157 3.817 4.640 -1.109 0.000 0.224 59 D C -0.062 176.225 176.300 -0.022 0.000 1.029 59 D CA 0.365 54.276 54.000 -0.149 0.000 0.879 59 D CB -0.441 40.345 40.800 -0.023 0.000 0.906 59 D HN 0.544 nan 8.370 nan 0.000 0.528 60 W N 0.077 121.370 121.300 -0.012 0.000 1.440 60 W HA -0.278 3.719 4.660 -1.106 0.000 0.242 60 W C 0.405 176.713 176.519 -0.352 0.000 0.991 60 W CA 0.452 57.683 57.345 -0.191 0.000 0.407 60 W CB -2.339 26.967 29.460 -0.258 0.000 1.999 60 W HN 0.163 nan 8.180 nan 0.000 1.219 61 S N 1.015 116.710 115.700 -0.008 0.000 2.576 61 S HA 0.568 4.373 4.470 -1.109 0.000 0.276 61 S C -0.126 174.276 174.600 -0.330 0.000 1.339 61 S CA -0.611 57.496 58.200 -0.155 0.000 1.039 61 S CB 0.792 63.993 63.200 0.002 0.000 0.902 61 S HN 0.062 nan 8.310 nan 0.000 0.516 62 F N 1.217 120.915 119.950 -0.420 0.000 2.378 62 F HA 0.560 4.406 4.527 -1.135 0.000 0.319 62 F C 0.275 175.738 175.800 -0.562 0.000 1.155 62 F CA -0.607 57.002 58.000 -0.652 0.000 1.157 62 F CB 0.485 38.821 39.000 -1.108 0.000 1.252 62 F HN 0.767 nan 8.300 nan 0.000 0.550 63 Y N -0.832 119.458 120.300 -0.018 0.000 2.519 63 Y HA 0.801 5.439 4.550 0.147 0.000 0.336 63 Y C -2.095 173.988 175.900 0.305 0.000 1.089 63 Y CA -1.878 56.306 58.100 0.139 0.000 1.025 63 Y CB 0.970 39.493 38.460 0.104 0.000 1.318 63 Y HN 0.506 nan 8.280 nan 0.000 0.452 64 L N 3.707 125.257 121.223 0.545 0.000 2.506 64 L HA 0.541 4.216 4.340 -1.109 0.000 0.257 64 L C -1.740 175.476 176.870 0.576 0.000 0.964 64 L CA -1.035 54.097 54.840 0.487 0.000 0.836 64 L CB 2.667 44.972 42.059 0.409 0.000 1.384 64 L HN 0.762 nan 8.230 nan 0.000 0.410 65 L N 2.215 123.739 121.223 0.502 0.000 2.298 65 L HA 0.548 4.223 4.340 -1.109 0.000 0.284 65 L C -1.377 175.724 176.870 0.384 0.000 1.013 65 L CA 0.067 55.218 54.840 0.519 0.000 0.824 65 L CB 0.803 43.095 42.059 0.387 0.000 1.221 65 L HN 0.272 nan 8.230 nan 0.000 0.418 66 Y N 5.441 125.921 120.300 0.299 0.000 2.361 66 Y HA 0.624 4.507 4.550 -1.111 0.000 0.332 66 Y C -0.494 175.522 175.900 0.193 0.000 1.101 66 Y CA -0.066 58.138 58.100 0.172 0.000 1.137 66 Y CB 1.375 39.870 38.460 0.059 0.000 1.207 66 Y HN 0.610 nan 8.280 nan 0.000 0.463 67 Y N -1.152 119.221 120.300 0.123 0.000 2.656 67 Y HA 0.771 4.652 4.550 -1.116 0.000 0.334 67 Y C -1.006 174.939 175.900 0.076 0.000 1.179 67 Y CA -1.266 56.868 58.100 0.057 0.000 1.050 67 Y CB 1.798 40.298 38.460 0.067 0.000 1.308 67 Y HN 0.519 nan 8.280 nan 0.000 0.456 68 T N 0.653 115.329 114.554 0.204 0.000 2.942 68 T HA 0.329 4.014 4.350 -1.109 0.000 0.327 68 T C -1.704 172.951 174.700 -0.075 0.000 1.360 68 T CA -0.715 61.417 62.100 0.054 0.000 1.055 68 T CB 1.529 70.360 68.868 -0.061 0.000 1.261 68 T HN 0.793 nan 8.240 nan 0.000 0.485 69 E N 2.158 122.200 120.200 -0.263 0.000 2.354 69 E HA 0.563 4.248 4.350 -1.109 0.000 0.269 69 E C -0.692 175.842 176.600 -0.111 0.000 1.036 69 E CA -0.290 55.791 56.400 -0.532 0.000 0.876 69 E CB 0.627 29.975 29.700 -0.586 0.000 1.009 69 E HN 0.427 nan 8.360 nan 0.000 0.416 70 F N -1.283 118.439 119.950 -0.380 0.000 2.693 70 F HA 0.478 4.341 4.527 -1.106 0.000 0.309 70 F C -1.335 174.332 175.800 -0.221 0.000 1.129 70 F CA -1.306 56.524 58.000 -0.284 0.000 0.948 70 F CB 1.110 39.850 39.000 -0.433 0.000 1.315 70 F HN 0.110 nan 8.300 nan 0.000 0.447 71 T N 4.535 118.807 114.554 -0.470 0.000 2.912 71 T HA 0.437 4.122 4.350 -1.109 0.000 0.326 71 T C -2.745 171.682 174.700 -0.455 0.000 1.080 71 T CA -1.057 60.757 62.100 -0.477 0.000 1.000 71 T CB 1.090 69.839 68.868 -0.198 0.000 1.008 71 T HN 0.505 nan 8.240 nan 0.000 0.473 72 P HA 0.209 nan 4.420 nan 0.000 0.269 72 P C -0.203 177.118 177.300 0.034 0.000 1.217 72 P CA -0.050 62.937 63.100 -0.188 0.000 0.783 72 P CB 0.630 32.301 31.700 -0.049 0.000 0.898 73 T N -3.421 111.243 114.554 0.183 0.000 2.841 73 T HA 0.231 3.916 4.350 -1.109 0.000 0.296 73 T C 0.864 175.656 174.700 0.153 0.000 1.166 73 T CA -0.704 61.474 62.100 0.129 0.000 1.007 73 T CB 1.844 70.778 68.868 0.110 0.000 1.253 73 T HN 0.394 nan 8.240 nan 0.000 0.511 74 E N 0.312 120.569 120.200 0.095 0.000 2.047 74 E HA -0.157 3.527 4.350 -1.109 0.000 0.191 74 E C 1.867 178.518 176.600 0.085 0.000 0.987 74 E CA 1.136 57.583 56.400 0.078 0.000 0.799 74 E CB -0.023 29.704 29.700 0.046 0.000 0.752 74 E HN 0.698 nan 8.360 nan 0.000 0.449 75 K N 0.732 121.178 120.400 0.076 0.000 2.002 75 K HA -0.110 3.544 4.320 -1.109 0.000 0.209 75 K C 0.083 176.725 176.600 0.069 0.000 1.048 75 K CA 1.101 57.425 56.287 0.061 0.000 0.930 75 K CB -0.098 32.427 32.500 0.041 0.000 0.714 75 K HN -0.031 nan 8.250 nan 0.000 0.438 76 D N 2.520 122.978 120.400 0.096 0.000 2.458 76 D HA -0.002 3.973 4.640 -1.109 0.000 0.243 76 D C -0.591 175.753 176.300 0.073 0.000 1.146 76 D CA 0.700 54.723 54.000 0.038 0.000 0.877 76 D CB 0.921 41.748 40.800 0.045 0.000 1.176 76 D HN 0.248 nan 8.370 nan 0.000 0.461 77 E N 1.413 121.565 120.200 -0.079 0.000 2.166 77 E HA 0.362 4.047 4.350 -1.109 0.000 0.275 77 E C -0.769 175.728 176.600 -0.170 0.000 0.941 77 E CA -0.620 55.792 56.400 0.021 0.000 0.784 77 E CB 1.214 30.923 29.700 0.014 0.000 1.115 77 E HN 0.336 nan 8.360 nan 0.000 0.399 78 Y N 0.779 121.253 120.300 0.290 0.000 2.509 78 Y HA 0.723 4.608 4.550 -1.107 0.000 0.341 78 Y C 0.106 176.103 175.900 0.162 0.000 1.038 78 Y CA -0.700 57.505 58.100 0.176 0.000 1.089 78 Y CB 2.221 40.722 38.460 0.069 0.000 1.241 78 Y HN 0.623 nan 8.280 nan 0.000 0.468 79 A N 0.447 123.395 122.820 0.213 0.000 2.602 79 A HA 0.686 4.340 4.320 -1.109 0.000 0.290 79 A C -1.932 175.694 177.584 0.070 0.000 1.114 79 A CA -0.726 51.397 52.037 0.142 0.000 0.683 79 A CB 1.166 20.222 19.000 0.092 0.000 1.281 79 A HN 0.806 nan 8.150 nan 0.000 0.416 80 c N 0.768 119.397 118.600 0.048 0.000 2.364 80 c HA 0.806 4.711 4.570 -1.109 0.000 0.324 80 c C -0.093 173.982 174.090 -0.025 0.000 1.234 80 c CA -0.454 55.872 56.329 -0.006 0.000 1.417 80 c CB 0.194 42.704 42.510 -0.001 0.000 2.101 80 c HN 0.873 nan 8.230 nan 0.000 0.466 81 R N 4.858 125.322 120.500 -0.059 0.000 2.338 81 R HA 0.801 4.475 4.340 -1.109 0.000 0.317 81 R C -1.609 174.621 176.300 -0.115 0.000 0.968 81 R CA -0.298 55.763 56.100 -0.065 0.000 0.849 81 R CB 1.345 31.614 30.300 -0.052 0.000 1.128 81 R HN 0.641 nan 8.270 nan 0.000 0.448 82 V N 3.950 123.800 119.914 -0.107 0.000 2.735 82 V HA 0.432 3.886 4.120 -1.109 0.000 0.310 82 V C -0.694 175.339 176.094 -0.103 0.000 1.061 82 V CA -0.899 61.312 62.300 -0.149 0.000 0.913 82 V CB 2.179 33.902 31.823 -0.166 0.000 1.005 82 V HN 0.881 nan 8.190 nan 0.000 0.428 83 N N 1.477 120.114 118.700 -0.105 0.000 2.225 83 N HA 0.628 4.702 4.740 -1.109 0.000 0.298 83 N C -1.534 173.977 175.510 0.002 0.000 1.076 83 N CA -0.599 52.422 53.050 -0.048 0.000 0.792 83 N CB 1.590 40.046 38.487 -0.051 0.000 1.498 83 N HN 0.900 nan 8.380 nan 0.000 0.474 84 H N 1.079 120.092 119.070 -0.095 0.000 3.003 84 H HA 0.104 3.999 4.556 -1.103 0.000 0.327 84 H C 0.679 175.992 175.328 -0.026 0.000 1.353 84 H CA -0.570 55.432 56.048 -0.077 0.000 1.142 84 H CB 1.175 30.876 29.762 -0.102 0.000 1.864 84 H HN 0.335 nan 8.280 nan 0.000 0.529 85 V N 0.605 120.226 119.914 -0.487 0.000 2.370 85 V HA -0.249 3.206 4.120 -1.109 0.000 0.252 85 V C 2.056 178.119 176.094 -0.052 0.000 1.068 85 V CA 2.517 64.677 62.300 -0.234 0.000 1.061 85 V CB -1.856 29.818 31.823 -0.249 0.000 0.656 85 V HN 0.825 nan 8.190 nan 0.000 0.455 86 T N -1.683 112.920 114.554 0.082 0.000 3.163 86 T HA 0.242 3.927 4.350 -1.109 0.000 0.260 86 T C 0.421 175.183 174.700 0.102 0.000 1.156 86 T CA 0.386 62.574 62.100 0.147 0.000 1.072 86 T CB -0.756 68.269 68.868 0.262 0.000 0.937 86 T HN 0.451 nan 8.240 nan 0.000 0.528 87 L N 1.754 123.023 121.223 0.076 0.000 2.333 87 L HA 0.404 4.079 4.340 -1.109 0.000 0.280 87 L C 1.491 178.372 176.870 0.019 0.000 1.004 87 L CA -0.851 54.016 54.840 0.045 0.000 0.820 87 L CB 1.980 44.063 42.059 0.040 0.000 1.247 87 L HN 0.120 nan 8.230 nan 0.000 0.416 88 S N 2.246 117.956 115.700 0.015 0.000 2.354 88 S HA -0.127 3.678 4.470 -1.109 0.000 0.219 88 S C 0.613 175.213 174.600 0.000 0.000 1.035 88 S CA 0.717 58.921 58.200 0.007 0.000 1.037 88 S CB -0.144 63.061 63.200 0.008 0.000 0.956 88 S HN 0.668 nan 8.310 nan 0.000 0.428 89 Q N 1.027 120.827 119.800 0.000 0.000 2.495 89 Q HA 0.623 4.298 4.340 -1.109 0.000 0.283 89 Q C -2.993 173.002 176.000 -0.008 0.000 1.097 89 Q CA -2.262 53.537 55.803 -0.005 0.000 0.836 89 Q CB 0.666 29.401 28.738 -0.004 0.000 1.426 89 Q HN 0.124 nan 8.270 nan 0.000 0.459 90 P HA 0.047 nan 4.420 nan 0.000 0.268 90 P C -1.260 176.029 177.300 -0.018 0.000 1.205 90 P CA -0.182 62.904 63.100 -0.023 0.000 0.771 90 P CB 0.505 32.188 31.700 -0.029 0.000 0.858 91 K N 3.837 124.224 120.400 -0.023 0.000 2.234 91 K HA 0.412 4.067 4.320 -1.109 0.000 0.277 91 K C -0.991 175.599 176.600 -0.016 0.000 1.038 91 K CA -0.075 56.204 56.287 -0.014 0.000 0.888 91 K CB -0.152 32.339 32.500 -0.015 0.000 1.091 91 K HN 0.330 nan 8.250 nan 0.000 0.467 92 I N 5.002 125.571 120.570 -0.001 0.000 2.362 92 I HA 0.320 3.825 4.170 -1.109 0.000 0.289 92 I C -0.857 175.277 176.117 0.027 0.000 0.994 92 I CA -1.260 60.045 61.300 0.007 0.000 1.158 92 I CB 1.866 39.872 38.000 0.009 0.000 1.315 92 I HN 0.227 nan 8.210 nan 0.000 0.451 93 V N 6.637 126.576 119.914 0.042 0.000 2.448 93 V HA 0.338 3.793 4.120 -1.109 0.000 0.295 93 V C 0.012 176.170 176.094 0.107 0.000 1.025 93 V CA -0.943 61.399 62.300 0.070 0.000 0.859 93 V CB 1.770 33.640 31.823 0.079 0.000 0.988 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 3.021 123.491 120.400 0.117 0.000 2.185 94 K HA 0.254 3.909 4.320 -1.109 0.000 0.271 94 K C -0.660 176.088 176.600 0.248 0.000 1.013 94 K CA -0.478 55.909 56.287 0.166 0.000 0.943 94 K CB 1.298 33.870 32.500 0.119 0.000 0.998 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 3.861 125.226 121.300 0.108 0.000 2.304 95 W HA 0.077 4.071 4.660 -1.110 0.000 0.313 95 W C -0.622 175.976 176.519 0.130 0.000 1.323 95 W CA -0.096 57.326 57.345 0.128 0.000 1.223 95 W CB 0.463 30.017 29.460 0.156 0.000 1.237 95 W HN 0.434 nan 8.180 nan 0.000 0.535 96 D N 5.534 125.772 120.400 -0.270 0.000 2.481 96 D HA 0.241 4.215 4.640 -1.109 0.000 0.246 96 D C 1.081 177.011 176.300 -0.616 0.000 1.109 96 D CA -0.428 53.342 54.000 -0.384 0.000 0.845 96 D CB 1.316 42.043 40.800 -0.122 0.000 1.160 96 D HN 0.590 nan 8.370 nan 0.000 0.534 97 R N 2.138 122.140 120.500 -0.829 0.000 2.103 97 R HA -0.160 3.515 4.340 -1.109 0.000 0.242 97 R C 0.320 176.528 176.300 -0.153 0.000 1.142 97 R CA 1.582 57.355 56.100 -0.545 0.000 0.960 97 R CB -0.071 29.995 30.300 -0.391 0.000 0.858 97 R HN 0.435 nan 8.270 nan 0.000 0.439 98 D N -0.270 120.048 120.400 -0.135 0.000 2.348 98 D HA 0.048 4.023 4.640 -1.109 0.000 0.248 98 D C 0.225 176.519 176.300 -0.010 0.000 1.142 98 D CA 0.815 54.787 54.000 -0.047 0.000 0.904 98 D CB 0.136 40.907 40.800 -0.049 0.000 0.901 98 D HN 0.172 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.609 119.600 0.015 0.000 2.572 99 M HA 0.000 3.815 4.480 -1.109 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411