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 3kpl_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.160 176.117 0.071 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 2 Q N 2.574 122.436 119.800 0.103 0.000 2.397 2 Q HA 0.757 5.113 4.340 0.027 0.000 0.275 2 Q C -1.313 174.800 176.000 0.187 0.000 1.090 2 Q CA -1.076 54.838 55.803 0.186 0.000 0.809 2 Q CB 3.225 32.069 28.738 0.176 0.000 1.362 2 Q HN 0.551 nan 8.270 nan 0.000 0.431 3 R N 0.794 121.452 120.500 0.263 0.000 2.561 3 R HA 0.426 4.782 4.340 0.027 0.000 0.297 3 R C -0.770 175.640 176.300 0.183 0.000 0.969 3 R CA -0.689 55.531 56.100 0.200 0.000 0.879 3 R CB 2.258 32.671 30.300 0.188 0.000 1.178 3 R HN 0.460 nan 8.270 nan 0.000 0.445 4 T N 4.023 118.647 114.554 0.117 0.000 2.869 4 T HA 0.284 4.650 4.350 0.027 0.000 0.295 4 T C -2.149 172.559 174.700 0.014 0.000 0.987 4 T CA -1.730 60.401 62.100 0.051 0.000 1.109 4 T CB 0.744 69.653 68.868 0.067 0.000 0.932 4 T HN 0.303 nan 8.240 nan 0.000 0.518 5 P HA 0.199 nan 4.420 nan 0.000 0.271 5 P C -0.673 176.639 177.300 0.020 0.000 1.216 5 P CA -0.228 62.868 63.100 -0.006 0.000 0.771 5 P CB 0.527 32.085 31.700 -0.237 0.000 0.864 6 K N 2.642 123.079 120.400 0.062 0.000 2.185 6 K HA 0.479 4.815 4.320 0.027 0.000 0.271 6 K C 0.044 176.666 176.600 0.036 0.000 1.013 6 K CA -0.371 55.944 56.287 0.047 0.000 0.943 6 K CB 0.455 32.989 32.500 0.057 0.000 0.998 6 K HN 0.438 nan 8.250 nan 0.000 0.468 7 I N 2.353 122.956 120.570 0.056 0.000 2.499 7 I HA 0.188 4.374 4.170 0.027 0.000 0.288 7 I C -0.804 175.402 176.117 0.147 0.000 1.048 7 I CA -0.628 60.719 61.300 0.078 0.000 1.062 7 I CB 1.992 40.017 38.000 0.043 0.000 1.238 7 I HN 0.416 nan 8.210 nan 0.000 0.426 8 Q N 5.357 125.308 119.800 0.251 0.000 2.321 8 Q HA 0.627 4.983 4.340 0.027 0.000 0.270 8 Q C -1.323 174.960 176.000 0.471 0.000 1.032 8 Q CA -0.866 55.145 55.803 0.348 0.000 0.784 8 Q CB 3.478 32.425 28.738 0.349 0.000 1.264 8 Q HN 0.412 nan 8.270 nan 0.000 0.448 9 V N 3.228 123.383 119.914 0.402 0.000 2.483 9 V HA 0.690 4.826 4.120 0.027 0.000 0.295 9 V C -0.795 175.637 176.094 0.564 0.000 1.035 9 V CA -0.667 61.834 62.300 0.336 0.000 0.896 9 V CB 0.224 32.207 31.823 0.267 0.000 0.986 9 V HN 0.794 nan 8.190 nan 0.000 0.447 10 Y N 1.201 121.664 120.300 0.273 0.000 2.774 10 Y HA 0.683 5.248 4.550 0.024 0.000 0.346 10 Y C -0.513 175.456 175.900 0.115 0.000 1.222 10 Y CA -1.127 57.185 58.100 0.353 0.000 1.088 10 Y CB 0.693 39.297 38.460 0.240 0.000 1.354 10 Y HN 0.618 nan 8.280 nan 0.000 0.455 11 S N 0.920 116.826 115.700 0.344 0.000 2.608 11 S HA 0.485 4.971 4.470 0.027 0.000 0.291 11 S C 0.712 175.429 174.600 0.196 0.000 1.146 11 S CA -0.493 57.796 58.200 0.147 0.000 1.043 11 S CB 2.284 65.661 63.200 0.295 0.000 1.037 11 S HN 1.040 nan 8.310 nan 0.000 0.520 12 R N 0.557 121.089 120.500 0.054 0.000 2.073 12 R HA -0.067 4.289 4.340 0.027 0.000 0.234 12 R C 0.116 176.297 176.300 -0.200 0.000 1.134 12 R CA 1.314 57.334 56.100 -0.133 0.000 0.952 12 R CB -0.195 29.893 30.300 -0.353 0.000 0.850 12 R HN 0.770 nan 8.270 nan 0.000 0.433 13 H N -0.548 118.627 119.070 0.175 0.000 2.616 13 H HA 0.362 4.935 4.556 0.028 0.000 0.353 13 H C -2.276 173.152 175.328 0.168 0.000 1.170 13 H CA -2.933 53.199 56.048 0.139 0.000 1.212 13 H CB 1.046 30.874 29.762 0.110 0.000 1.653 13 H HN 0.056 nan 8.280 nan 0.000 0.537 14 P HA 0.054 nan 4.420 nan 0.000 0.267 14 P C -0.623 176.816 177.300 0.232 0.000 1.200 14 P CA -0.120 63.113 63.100 0.223 0.000 0.772 14 P CB 0.411 32.202 31.700 0.152 0.000 0.855 15 A N 2.397 125.383 122.820 0.276 0.000 2.409 15 A HA 0.267 4.603 4.320 0.027 0.000 0.267 15 A C 0.137 177.825 177.584 0.173 0.000 1.127 15 A CA 0.088 52.304 52.037 0.298 0.000 0.795 15 A CB -0.419 18.905 19.000 0.540 0.000 1.061 15 A HN 0.584 nan 8.150 nan 0.000 0.502 16 E N 2.886 123.149 120.200 0.104 0.000 2.265 16 E HA 0.199 4.565 4.350 0.027 0.000 0.262 16 E C -0.939 175.675 176.600 0.022 0.000 0.889 16 E CA -0.824 55.611 56.400 0.058 0.000 0.789 16 E CB 0.741 30.462 29.700 0.034 0.000 1.221 16 E HN 0.754 nan 8.360 nan 0.000 0.414 17 N N 2.118 120.841 118.700 0.038 0.000 2.412 17 N HA 0.063 4.819 4.740 0.027 0.000 0.254 17 N C 0.936 176.440 175.510 -0.011 0.000 1.232 17 N CA 1.620 54.684 53.050 0.023 0.000 0.880 17 N CB 1.027 39.541 38.487 0.045 0.000 1.076 17 N HN 0.903 nan 8.380 nan 0.000 0.458 18 G N 0.802 109.580 108.800 -0.036 0.000 2.184 18 G HA2 -0.322 3.654 3.960 0.027 0.000 0.264 18 G HA3 -0.322 3.654 3.960 0.027 0.000 0.264 18 G C 0.261 175.119 174.900 -0.070 0.000 0.975 18 G CA 0.564 45.637 45.100 -0.045 0.000 0.642 18 G HN 0.583 nan 8.290 nan 0.000 0.536 19 K N 1.091 121.435 120.400 -0.092 0.000 2.265 19 K HA 0.614 4.951 4.320 0.027 0.000 0.267 19 K C 0.565 177.071 176.600 -0.156 0.000 0.994 19 K CA -0.030 56.202 56.287 -0.092 0.000 0.860 19 K CB 1.207 33.673 32.500 -0.056 0.000 1.099 19 K HN 0.137 nan 8.250 nan 0.000 0.448 20 S N 3.316 118.937 115.700 -0.133 0.000 2.558 20 S HA 0.116 4.603 4.470 0.027 0.000 0.288 20 S C -0.283 174.244 174.600 -0.121 0.000 1.318 20 S CA 0.030 58.130 58.200 -0.167 0.000 1.056 20 S CB 0.100 63.234 63.200 -0.111 0.000 0.853 20 S HN 0.744 nan 8.310 nan 0.000 0.505 21 N N 1.385 119.968 118.700 -0.193 0.000 3.308 21 N HA 0.450 5.206 4.740 0.027 0.000 0.276 21 N C -2.178 173.332 175.510 -0.001 0.000 1.533 21 N CA -0.569 52.488 53.050 0.011 0.000 0.878 21 N CB 0.580 39.003 38.487 -0.106 0.000 1.566 21 N HN 0.481 nan 8.380 nan 0.000 0.546 22 F N 0.895 120.966 119.950 0.201 0.000 2.507 22 F HA 0.512 5.054 4.527 0.026 0.000 0.325 22 F C -0.091 175.667 175.800 -0.070 0.000 1.116 22 F CA -0.711 57.365 58.000 0.127 0.000 0.930 22 F CB 1.561 40.563 39.000 0.003 0.000 1.146 22 F HN 0.235 nan 8.300 nan 0.000 0.447 23 L N 5.080 126.097 121.223 -0.344 0.000 2.265 23 L HA 0.483 4.840 4.340 0.027 0.000 0.288 23 L C -0.790 175.836 176.870 -0.406 0.000 1.058 23 L CA -0.091 54.220 54.840 -0.881 0.000 0.809 23 L CB 0.190 41.303 42.059 -1.578 0.000 1.179 23 L HN 0.449 nan 8.230 nan 0.000 0.429 24 N N 3.583 121.990 118.700 -0.487 0.000 2.362 24 N HA 0.392 5.148 4.740 0.027 0.000 0.298 24 N C -1.397 173.871 175.510 -0.402 0.000 1.048 24 N CA -0.326 52.454 53.050 -0.450 0.000 0.858 24 N CB 1.843 39.807 38.487 -0.871 0.000 1.218 24 N HN 0.576 nan 8.380 nan 0.000 0.488 25 c N 3.522 122.078 118.600 -0.072 0.000 2.322 25 c HA 0.439 5.025 4.570 0.027 0.000 0.324 25 c C -1.044 173.227 174.090 0.301 0.000 1.249 25 c CA -0.723 55.656 56.329 0.084 0.000 1.453 25 c CB -1.124 41.417 42.510 0.051 0.000 2.145 25 c HN 0.668 nan 8.230 nan 0.000 0.466 26 Y N 6.817 127.270 120.300 0.256 0.000 2.369 26 Y HA 0.574 5.144 4.550 0.032 0.000 0.337 26 Y C -0.132 175.940 175.900 0.287 0.000 0.961 26 Y CA -0.750 57.549 58.100 0.331 0.000 1.186 26 Y CB 1.179 39.894 38.460 0.425 0.000 1.139 26 Y HN 0.647 nan 8.280 nan 0.000 0.494 27 V N 3.734 123.639 119.914 -0.014 0.000 2.427 27 V HA 0.917 5.053 4.120 0.027 0.000 0.286 27 V C -0.373 175.707 176.094 -0.024 0.000 1.034 27 V CA -0.253 62.033 62.300 -0.022 0.000 0.893 27 V CB 0.699 32.512 31.823 -0.016 0.000 0.982 27 V HN 0.822 nan 8.190 nan 0.000 0.452 28 S N 1.880 117.592 115.700 0.019 0.000 2.638 28 S HA 0.847 5.333 4.470 0.027 0.000 0.274 28 S C 0.583 175.293 174.600 0.184 0.000 1.157 28 S CA -0.031 58.197 58.200 0.048 0.000 0.826 28 S CB 1.286 64.331 63.200 -0.259 0.000 1.139 28 S HN 2.609 nan 8.310 nan 0.000 0.474 29 G N 0.370 109.226 108.800 0.093 0.000 2.160 29 G HA2 -0.185 3.791 3.960 0.027 0.000 0.251 29 G HA3 -0.185 3.791 3.960 0.027 0.000 0.251 29 G C -0.234 174.753 174.900 0.146 0.000 1.008 29 G CA 0.553 45.709 45.100 0.093 0.000 0.724 29 G HN 1.655 nan 8.290 nan 0.000 0.514 30 F N -0.699 119.310 119.950 0.099 0.000 2.432 30 F HA 0.902 5.444 4.527 0.025 0.000 0.329 30 F C 0.067 176.060 175.800 0.322 0.000 1.076 30 F CA -1.702 56.327 58.000 0.048 0.000 1.018 30 F CB 1.502 40.334 39.000 -0.280 0.000 1.201 30 F HN 0.168 nan 8.300 nan 0.000 0.489 31 H N 2.012 121.332 119.070 0.417 0.000 3.087 31 H HA 0.318 4.887 4.556 0.023 0.000 0.348 31 H C -2.980 172.635 175.328 0.478 0.000 1.092 31 H CA -1.479 54.848 56.048 0.465 0.000 1.285 31 H CB 3.112 33.032 29.762 0.264 0.000 1.875 31 H HN 0.488 nan 8.280 nan 0.000 0.512 32 P HA 0.046 nan 4.420 nan 0.000 0.293 32 P C 0.617 177.997 177.300 0.132 0.000 1.298 32 P CA -0.099 63.067 63.100 0.110 0.000 0.757 32 P CB 0.937 32.675 31.700 0.064 0.000 1.262 33 S N -2.572 112.943 115.700 -0.309 0.000 2.446 33 S HA -0.001 4.485 4.470 0.027 0.000 0.225 33 S C 0.527 175.105 174.600 -0.036 0.000 1.016 33 S CA 0.218 58.097 58.200 -0.535 0.000 0.943 33 S CB -0.874 61.599 63.200 -1.212 0.000 0.786 33 S HN 0.321 nan 8.310 nan 0.000 0.508 34 D N 1.719 122.083 120.400 -0.061 0.000 2.487 34 D HA 0.429 5.085 4.640 0.027 0.000 0.243 34 D C -0.502 175.785 176.300 -0.022 0.000 1.154 34 D CA 0.641 54.606 54.000 -0.058 0.000 0.876 34 D CB 0.592 41.333 40.800 -0.098 0.000 1.161 34 D HN 0.392 nan 8.370 nan 0.000 0.478 35 I N 1.079 121.610 120.570 -0.066 0.000 2.841 35 I HA 0.177 4.363 4.170 0.027 0.000 0.298 35 I C -1.290 174.734 176.117 -0.155 0.000 1.304 35 I CA -0.693 60.523 61.300 -0.139 0.000 1.019 35 I CB 2.216 39.967 38.000 -0.415 0.000 1.282 35 I HN 0.139 nan 8.210 nan 0.000 0.432 36 E N 5.812 125.902 120.200 -0.183 0.000 2.176 36 E HA 0.657 5.023 4.350 0.027 0.000 0.267 36 E C -1.934 174.484 176.600 -0.304 0.000 0.893 36 E CA -0.613 55.671 56.400 -0.194 0.000 0.761 36 E CB 1.947 31.569 29.700 -0.131 0.000 1.133 36 E HN 0.384 nan 8.360 nan 0.000 0.409 37 V N 4.532 124.167 119.914 -0.466 0.000 2.577 37 V HA 0.364 4.500 4.120 0.027 0.000 0.303 37 V C -0.920 174.904 176.094 -0.449 0.000 1.042 37 V CA -0.942 60.981 62.300 -0.628 0.000 0.872 37 V CB 1.979 33.023 31.823 -1.299 0.000 0.998 37 V HN 0.711 nan 8.190 nan 0.000 0.423 38 D N 4.056 124.301 120.400 -0.259 0.000 2.498 38 D HA 0.559 5.215 4.640 0.027 0.000 0.247 38 D C -0.583 175.656 176.300 -0.100 0.000 1.070 38 D CA -0.301 53.616 54.000 -0.137 0.000 0.842 38 D CB 2.812 43.560 40.800 -0.086 0.000 1.361 38 D HN 0.314 nan 8.370 nan 0.000 0.484 39 L N 2.023 123.215 121.223 -0.052 0.000 2.292 39 L HA 0.418 4.774 4.340 0.027 0.000 0.284 39 L C -0.099 176.773 176.870 0.004 0.000 1.065 39 L CA -0.583 54.242 54.840 -0.025 0.000 0.806 39 L CB 0.796 42.836 42.059 -0.032 0.000 1.175 39 L HN 0.136 nan 8.230 nan 0.000 0.431 40 L N 4.157 125.396 121.223 0.026 0.000 2.329 40 L HA 0.508 4.864 4.340 0.027 0.000 0.279 40 L C -0.159 176.721 176.870 0.017 0.000 1.014 40 L CA -0.611 54.239 54.840 0.016 0.000 0.814 40 L CB 1.912 43.971 42.059 -0.001 0.000 1.257 40 L HN 0.533 nan 8.230 nan 0.000 0.424 41 K N 3.847 124.215 120.400 -0.054 0.000 2.449 41 K HA 0.236 4.572 4.320 0.027 0.000 0.257 41 K C -0.456 176.022 176.600 -0.203 0.000 0.989 41 K CA -0.452 55.689 56.287 -0.243 0.000 0.916 41 K CB 0.552 32.978 32.500 -0.123 0.000 1.136 41 K HN 0.633 nan 8.250 nan 0.000 0.439 42 N N 3.189 121.742 118.700 -0.245 0.000 2.725 42 N HA -0.219 4.537 4.740 0.027 0.000 0.251 42 N C 0.538 176.003 175.510 -0.074 0.000 1.031 42 N CA 1.402 54.372 53.050 -0.134 0.000 0.720 42 N CB -1.152 37.267 38.487 -0.114 0.000 0.930 42 N HN 1.114 nan 8.380 nan 0.000 0.543 43 G N -1.066 107.698 108.800 -0.060 0.000 2.234 43 G HA2 -0.327 3.649 3.960 0.027 0.000 0.260 43 G HA3 -0.327 3.649 3.960 0.027 0.000 0.260 43 G C -0.126 174.756 174.900 -0.030 0.000 0.987 43 G CA 0.737 45.817 45.100 -0.034 0.000 0.625 43 G HN 0.569 nan 8.290 nan 0.000 0.532 44 E N 0.183 120.361 120.200 -0.036 0.000 2.204 44 E HA 0.495 4.861 4.350 0.027 0.000 0.276 44 E C 0.406 176.994 176.600 -0.020 0.000 0.974 44 E CA -0.942 55.442 56.400 -0.026 0.000 0.815 44 E CB 1.303 30.987 29.700 -0.025 0.000 1.119 44 E HN 0.302 nan 8.360 nan 0.000 0.393 45 R N 2.956 123.447 120.500 -0.015 0.000 2.449 45 R HA 0.093 4.449 4.340 0.027 0.000 0.296 45 R C -0.432 175.868 176.300 0.000 0.000 1.047 45 R CA -0.081 56.013 56.100 -0.010 0.000 1.018 45 R CB 0.159 30.451 30.300 -0.013 0.000 0.962 45 R HN 0.485 nan 8.270 nan 0.000 0.428 46 I N 4.385 124.961 120.570 0.009 0.000 2.441 46 I HA 0.031 4.218 4.170 0.027 0.000 0.287 46 I C 0.559 176.684 176.117 0.012 0.000 1.049 46 I CA 0.178 61.490 61.300 0.020 0.000 1.381 46 I CB 1.124 39.147 38.000 0.037 0.000 1.409 46 I HN 0.548 nan 8.210 nan 0.000 0.523 47 E N 5.957 126.163 120.200 0.011 0.000 2.349 47 E HA 0.216 4.582 4.350 0.027 0.000 0.265 47 E C -0.180 176.422 176.600 0.003 0.000 1.064 47 E CA -0.640 55.764 56.400 0.007 0.000 0.886 47 E CB 0.610 30.314 29.700 0.006 0.000 1.036 47 E HN 0.371 nan 8.360 nan 0.000 0.413 48 K N -0.506 119.896 120.400 0.003 0.000 3.192 48 K HA -0.154 4.182 4.320 0.027 0.000 0.278 48 K C -0.784 175.796 176.600 -0.033 0.000 1.164 48 K CA -0.079 56.203 56.287 -0.009 0.000 0.816 48 K CB -1.534 30.960 32.500 -0.009 0.000 1.256 48 K HN 0.237 nan 8.250 nan 0.000 0.497 49 V N 1.611 121.514 119.914 -0.018 0.000 2.572 49 V HA 0.001 4.137 4.120 0.027 0.000 0.291 49 V C 0.951 176.978 176.094 -0.113 0.000 1.039 49 V CA 0.357 62.627 62.300 -0.051 0.000 1.055 49 V CB 1.070 32.916 31.823 0.040 0.000 0.969 49 V HN 0.176 nan 8.190 nan 0.000 0.482 50 E N 3.334 123.297 120.200 -0.394 0.000 2.280 50 E HA 0.623 4.989 4.350 0.027 0.000 0.264 50 E C -0.738 175.496 176.600 -0.610 0.000 1.064 50 E CA -0.564 55.494 56.400 -0.570 0.000 0.900 50 E CB 1.219 30.428 29.700 -0.819 0.000 1.123 50 E HN 0.973 nan 8.360 nan 0.000 0.418 51 H N -2.551 116.248 119.070 -0.451 0.000 2.985 51 H HA 0.522 5.096 4.556 0.030 0.000 0.360 51 H C -0.915 174.398 175.328 -0.025 0.000 1.221 51 H CA -1.206 54.614 56.048 -0.380 0.000 1.121 51 H CB 0.841 29.968 29.762 -1.060 0.000 1.854 51 H HN 0.427 nan 8.280 nan 0.000 0.551 52 S N 0.352 116.144 115.700 0.152 0.000 2.614 52 S HA 0.140 4.626 4.470 0.027 0.000 0.265 52 S C -0.315 174.349 174.600 0.107 0.000 1.303 52 S CA -0.869 57.409 58.200 0.130 0.000 1.000 52 S CB 0.557 63.867 63.200 0.184 0.000 0.935 52 S HN 0.665 nan 8.310 nan 0.000 0.551 53 D N 0.673 121.110 120.400 0.062 0.000 2.372 53 D HA 0.148 4.804 4.640 0.027 0.000 0.243 53 D C 0.013 176.352 176.300 0.065 0.000 1.121 53 D CA -0.329 53.706 54.000 0.059 0.000 0.898 53 D CB 0.572 41.388 40.800 0.027 0.000 1.202 53 D HN 0.446 nan 8.370 nan 0.000 0.428 54 L N 2.129 123.399 121.223 0.079 0.000 2.477 54 L HA 0.054 4.410 4.340 0.027 0.000 0.272 54 L C 0.037 176.929 176.870 0.036 0.000 1.157 54 L CA 0.730 55.615 54.840 0.075 0.000 0.889 54 L CB -0.006 42.109 42.059 0.094 0.000 1.158 54 L HN 0.443 nan 8.230 nan 0.000 0.473 55 S N 3.670 119.290 115.700 -0.134 0.000 2.794 55 S HA 0.868 5.354 4.470 0.027 0.000 0.299 55 S C -0.764 173.637 174.600 -0.332 0.000 1.179 55 S CA -0.733 57.308 58.200 -0.265 0.000 0.838 55 S CB 1.548 64.488 63.200 -0.433 0.000 1.206 55 S HN 0.561 nan 8.310 nan 0.000 0.523 56 F N -1.473 118.273 119.950 -0.340 0.000 2.662 56 F HA 0.885 5.428 4.527 0.026 0.000 0.312 56 F C -0.457 175.355 175.800 0.019 0.000 1.113 56 F CA -1.005 56.846 58.000 -0.248 0.000 0.951 56 F CB 0.934 39.658 39.000 -0.460 0.000 1.344 56 F HN 0.557 nan 8.300 nan 0.000 0.462 57 S N 0.372 116.221 115.700 0.249 0.000 2.713 57 S HA 0.327 4.814 4.470 0.027 0.000 0.277 57 S C 0.819 175.393 174.600 -0.043 0.000 1.168 57 S CA -0.960 57.309 58.200 0.116 0.000 0.994 57 S CB 1.264 64.524 63.200 0.099 0.000 1.054 57 S HN 0.701 nan 8.310 nan 0.000 0.555 58 K N 0.978 121.293 120.400 -0.142 0.000 2.281 58 K HA -0.140 4.197 4.320 0.027 0.000 0.203 58 K C 0.920 177.252 176.600 -0.447 0.000 1.046 58 K CA 1.477 57.585 56.287 -0.297 0.000 0.938 58 K CB -0.247 32.131 32.500 -0.203 0.000 0.737 58 K HN 0.623 nan 8.250 nan 0.000 0.458 59 D N -1.429 118.822 120.400 -0.249 0.000 2.328 59 D HA -0.131 4.526 4.640 0.027 0.000 0.226 59 D C -0.093 176.176 176.300 -0.052 0.000 1.066 59 D CA -0.043 53.853 54.000 -0.173 0.000 0.861 59 D CB -0.390 40.392 40.800 -0.030 0.000 0.912 59 D HN 0.378 nan 8.370 nan 0.000 0.521 60 W N 0.093 121.393 121.300 -0.000 0.000 1.828 60 W HA -0.282 4.392 4.660 0.023 0.000 0.253 60 W C 0.393 176.729 176.519 -0.305 0.000 1.019 60 W CA 0.452 57.687 57.345 -0.184 0.000 0.447 60 W CB -2.420 26.877 29.460 -0.273 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.679 116.386 115.700 0.012 0.000 2.584 61 S HA 0.646 5.132 4.470 0.027 0.000 0.273 61 S C -0.233 174.243 174.600 -0.207 0.000 1.311 61 S CA -0.671 57.493 58.200 -0.060 0.000 1.034 61 S CB 0.936 64.156 63.200 0.034 0.000 0.939 61 S HN 0.065 nan 8.310 nan 0.000 0.513 62 F N 1.765 121.511 119.950 -0.340 0.000 2.370 62 F HA 0.574 5.114 4.527 0.022 0.000 0.324 62 F C 0.198 175.621 175.800 -0.630 0.000 1.116 62 F CA -0.512 57.130 58.000 -0.595 0.000 1.123 62 F CB 0.879 39.267 39.000 -1.020 0.000 1.238 62 F HN 0.768 nan 8.300 nan 0.000 0.536 63 Y N -0.338 119.924 120.300 -0.064 0.000 2.571 63 Y HA 0.831 5.396 4.550 0.024 0.000 0.341 63 Y C -2.090 173.979 175.900 0.281 0.000 1.076 63 Y CA -1.875 56.269 58.100 0.072 0.000 1.029 63 Y CB 1.186 39.686 38.460 0.067 0.000 1.308 63 Y HN 0.478 nan 8.280 nan 0.000 0.461 64 L N 3.524 125.076 121.223 0.548 0.000 2.472 64 L HA 0.492 4.848 4.340 0.027 0.000 0.260 64 L C -1.712 175.512 176.870 0.590 0.000 0.963 64 L CA -1.049 54.094 54.840 0.505 0.000 0.829 64 L CB 2.559 44.916 42.059 0.496 0.000 1.348 64 L HN 0.737 nan 8.230 nan 0.000 0.408 65 L N 2.595 124.131 121.223 0.522 0.000 2.287 65 L HA 0.528 4.884 4.340 0.027 0.000 0.287 65 L C -1.298 175.819 176.870 0.412 0.000 1.022 65 L CA 0.038 55.189 54.840 0.517 0.000 0.814 65 L CB 0.847 43.135 42.059 0.382 0.000 1.217 65 L HN 0.250 nan 8.230 nan 0.000 0.420 66 Y N 5.473 125.950 120.300 0.295 0.000 2.342 66 Y HA 0.596 5.164 4.550 0.031 0.000 0.334 66 Y C -0.604 175.419 175.900 0.206 0.000 1.067 66 Y CA -0.250 57.976 58.100 0.209 0.000 1.128 66 Y CB 1.375 39.881 38.460 0.076 0.000 1.200 66 Y HN 0.577 nan 8.280 nan 0.000 0.464 67 Y N -0.737 119.647 120.300 0.139 0.000 2.544 67 Y HA 0.779 5.345 4.550 0.026 0.000 0.342 67 Y C -0.988 174.980 175.900 0.114 0.000 1.062 67 Y CA -1.282 56.867 58.100 0.082 0.000 1.023 67 Y CB 1.853 40.353 38.460 0.068 0.000 1.308 67 Y HN 0.513 nan 8.280 nan 0.000 0.457 68 T N 1.887 116.543 114.554 0.170 0.000 2.982 68 T HA 0.291 4.657 4.350 0.027 0.000 0.321 68 T C -1.456 173.219 174.700 -0.041 0.000 1.229 68 T CA -0.782 61.353 62.100 0.058 0.000 1.044 68 T CB 1.264 70.106 68.868 -0.043 0.000 1.184 68 T HN 0.788 nan 8.240 nan 0.000 0.477 69 E N 2.764 122.810 120.200 -0.257 0.000 2.392 69 E HA 0.441 4.807 4.350 0.027 0.000 0.264 69 E C -0.682 175.814 176.600 -0.174 0.000 1.024 69 E CA -0.021 56.006 56.400 -0.621 0.000 0.903 69 E CB 0.525 29.858 29.700 -0.611 0.000 0.963 69 E HN 0.462 nan 8.360 nan 0.000 0.432 70 F N -1.304 118.379 119.950 -0.445 0.000 2.665 70 F HA 0.346 4.891 4.527 0.030 0.000 0.308 70 F C -1.345 174.289 175.800 -0.276 0.000 1.112 70 F CA -1.073 56.726 58.000 -0.334 0.000 0.972 70 F CB 1.340 40.049 39.000 -0.486 0.000 1.295 70 F HN 0.062 nan 8.300 nan 0.000 0.440 71 T N 5.473 119.752 114.554 -0.457 0.000 2.874 71 T HA 0.438 4.804 4.350 0.027 0.000 0.321 71 T C -2.734 171.672 174.700 -0.489 0.000 1.075 71 T CA -1.169 60.633 62.100 -0.496 0.000 0.966 71 T CB 0.931 69.676 68.868 -0.205 0.000 1.001 71 T HN 0.441 nan 8.240 nan 0.000 0.476 72 P HA 0.223 nan 4.420 nan 0.000 0.271 72 P C -0.138 177.171 177.300 0.015 0.000 1.216 72 P CA -0.170 62.766 63.100 -0.273 0.000 0.776 72 P CB 0.696 32.251 31.700 -0.241 0.000 0.881 73 T N -2.020 112.647 114.554 0.190 0.000 2.858 73 T HA 0.258 4.624 4.350 0.027 0.000 0.285 73 T C 0.987 175.796 174.700 0.183 0.000 1.052 73 T CA -0.618 61.567 62.100 0.142 0.000 1.009 73 T CB 1.549 70.481 68.868 0.106 0.000 1.241 73 T HN 0.277 nan 8.240 nan 0.000 0.542 74 E N 0.627 120.898 120.200 0.119 0.000 2.077 74 E HA -0.163 4.203 4.350 0.027 0.000 0.193 74 E C 1.799 178.463 176.600 0.108 0.000 0.989 74 E CA 1.639 58.102 56.400 0.104 0.000 0.800 74 E CB -0.031 29.707 29.700 0.065 0.000 0.746 74 E HN 0.799 nan 8.360 nan 0.000 0.452 75 K N -0.193 120.263 120.400 0.094 0.000 2.334 75 K HA 0.045 4.381 4.320 0.027 0.000 0.195 75 K C 0.009 176.652 176.600 0.071 0.000 1.045 75 K CA -0.007 56.322 56.287 0.070 0.000 1.004 75 K CB 0.268 32.794 32.500 0.043 0.000 0.837 75 K HN -0.198 nan 8.250 nan 0.000 0.510 76 D N 3.472 123.933 120.400 0.102 0.000 2.371 76 D HA 0.059 4.715 4.640 0.027 0.000 0.256 76 D C -0.546 175.787 176.300 0.056 0.000 1.193 76 D CA 0.386 54.407 54.000 0.034 0.000 0.881 76 D CB 0.999 41.844 40.800 0.075 0.000 1.143 76 D HN 0.253 nan 8.370 nan 0.000 0.473 77 E N 1.960 122.107 120.200 -0.089 0.000 2.242 77 E HA 0.387 4.754 4.350 0.027 0.000 0.275 77 E C -0.660 175.814 176.600 -0.210 0.000 1.002 77 E CA -0.600 55.807 56.400 0.011 0.000 0.841 77 E CB 1.350 31.061 29.700 0.019 0.000 1.109 77 E HN 0.356 nan 8.360 nan 0.000 0.394 78 Y N -0.107 120.340 120.300 0.245 0.000 2.512 78 Y HA 0.634 5.199 4.550 0.025 0.000 0.348 78 Y C -0.101 175.896 175.900 0.160 0.000 0.990 78 Y CA -0.746 57.449 58.100 0.158 0.000 1.033 78 Y CB 2.416 40.918 38.460 0.071 0.000 1.259 78 Y HN 0.657 nan 8.280 nan 0.000 0.461 79 A N 0.588 123.541 122.820 0.221 0.000 2.602 79 A HA 0.710 5.046 4.320 0.027 0.000 0.290 79 A C -1.861 175.769 177.584 0.076 0.000 1.114 79 A CA -0.742 51.381 52.037 0.144 0.000 0.683 79 A CB 1.206 20.258 19.000 0.086 0.000 1.281 79 A HN 0.830 nan 8.150 nan 0.000 0.416 80 c N 0.562 119.192 118.600 0.051 0.000 2.417 80 c HA 0.842 5.428 4.570 0.027 0.000 0.324 80 c C 0.006 174.081 174.090 -0.024 0.000 1.240 80 c CA -0.461 55.865 56.329 -0.005 0.000 1.632 80 c CB 0.568 43.078 42.510 -0.001 0.000 2.241 80 c HN 0.881 nan 8.230 nan 0.000 0.499 81 R N 4.488 124.950 120.500 -0.063 0.000 2.393 81 R HA 0.759 5.115 4.340 0.027 0.000 0.315 81 R C -1.722 174.506 176.300 -0.121 0.000 0.952 81 R CA -0.313 55.745 56.100 -0.071 0.000 0.842 81 R CB 1.309 31.574 30.300 -0.058 0.000 1.163 81 R HN 0.655 nan 8.270 nan 0.000 0.450 82 V N 4.413 124.261 119.914 -0.110 0.000 2.540 82 V HA 0.414 4.550 4.120 0.027 0.000 0.302 82 V C -0.479 175.551 176.094 -0.108 0.000 1.035 82 V CA -0.873 61.337 62.300 -0.150 0.000 0.873 82 V CB 1.843 33.571 31.823 -0.158 0.000 0.992 82 V HN 0.841 nan 8.190 nan 0.000 0.428 83 N N 2.054 120.685 118.700 -0.116 0.000 2.238 83 N HA 0.534 5.290 4.740 0.027 0.000 0.302 83 N C -1.604 173.888 175.510 -0.029 0.000 1.072 83 N CA -0.555 52.456 53.050 -0.065 0.000 0.792 83 N CB 1.632 40.079 38.487 -0.066 0.000 1.425 83 N HN 0.886 nan 8.380 nan 0.000 0.478 84 H N 2.078 121.076 119.070 -0.119 0.000 3.016 84 H HA 0.107 4.670 4.556 0.012 0.000 0.362 84 H C 0.274 175.570 175.328 -0.053 0.000 1.233 84 H CA -0.554 55.428 56.048 -0.110 0.000 1.124 84 H CB 2.167 31.855 29.762 -0.124 0.000 1.850 84 H HN 0.363 nan 8.280 nan 0.000 0.549 85 V N 2.740 122.333 119.914 -0.535 0.000 2.453 85 V HA -0.261 3.875 4.120 0.027 0.000 0.252 85 V C 2.160 178.211 176.094 -0.071 0.000 1.068 85 V CA 3.139 65.275 62.300 -0.274 0.000 1.070 85 V CB -0.647 30.999 31.823 -0.296 0.000 0.664 85 V HN 0.943 nan 8.190 nan 0.000 0.461 86 T N -1.585 113.022 114.554 0.088 0.000 2.915 86 T HA 0.024 4.391 4.350 0.027 0.000 0.269 86 T C 0.684 175.442 174.700 0.096 0.000 1.071 86 T CA 0.629 62.825 62.100 0.161 0.000 1.132 86 T CB -0.446 68.591 68.868 0.282 0.000 0.878 86 T HN 0.394 nan 8.240 nan 0.000 0.479 87 L N 2.536 123.810 121.223 0.084 0.000 2.275 87 L HA 0.404 4.760 4.340 0.027 0.000 0.288 87 L C 1.588 178.467 176.870 0.015 0.000 1.046 87 L CA -0.621 54.246 54.840 0.044 0.000 0.805 87 L CB 1.619 43.700 42.059 0.038 0.000 1.193 87 L HN 0.152 nan 8.230 nan 0.000 0.426 88 S N 1.446 117.152 115.700 0.011 0.000 2.428 88 S HA -0.016 4.470 4.470 0.027 0.000 0.230 88 S C 0.547 175.144 174.600 -0.005 0.000 1.014 88 S CA 0.245 58.445 58.200 0.001 0.000 0.957 88 S CB -0.106 63.096 63.200 0.003 0.000 0.784 88 S HN 0.717 nan 8.310 nan 0.000 0.499 89 Q N 1.321 121.120 119.800 -0.003 0.000 2.377 89 Q HA 0.570 4.926 4.340 0.027 0.000 0.271 89 Q C -3.096 172.898 176.000 -0.012 0.000 1.077 89 Q CA -2.693 53.105 55.803 -0.008 0.000 0.820 89 Q CB 1.318 30.053 28.738 -0.005 0.000 1.347 89 Q HN 0.077 nan 8.270 nan 0.000 0.444 90 P HA -0.032 nan 4.420 nan 0.000 0.265 90 P C -1.089 176.198 177.300 -0.022 0.000 1.193 90 P CA 0.008 63.091 63.100 -0.029 0.000 0.765 90 P CB 0.489 32.168 31.700 -0.036 0.000 0.823 91 K N 3.635 124.020 120.400 -0.025 0.000 2.183 91 K HA 0.427 4.764 4.320 0.027 0.000 0.274 91 K C -0.597 175.992 176.600 -0.017 0.000 1.009 91 K CA -0.517 55.761 56.287 -0.015 0.000 0.888 91 K CB 0.359 32.852 32.500 -0.012 0.000 1.078 91 K HN 0.407 nan 8.250 nan 0.000 0.459 92 I N 4.402 124.970 120.570 -0.004 0.000 2.354 92 I HA 0.257 4.443 4.170 0.027 0.000 0.292 92 I C -0.786 175.344 176.117 0.023 0.000 0.989 92 I CA -1.114 60.188 61.300 0.005 0.000 1.188 92 I CB 1.903 39.907 38.000 0.006 0.000 1.342 92 I HN 0.235 nan 8.210 nan 0.000 0.457 93 V N 6.405 126.342 119.914 0.038 0.000 2.444 93 V HA 0.316 4.452 4.120 0.027 0.000 0.294 93 V C -0.051 176.101 176.094 0.097 0.000 1.022 93 V CA -0.993 61.345 62.300 0.064 0.000 0.850 93 V CB 1.657 33.524 31.823 0.074 0.000 0.992 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 K N 3.047 123.507 120.400 0.100 0.000 2.237 94 K HA 0.208 4.544 4.320 0.027 0.000 0.270 94 K C -0.516 176.211 176.600 0.212 0.000 1.015 94 K CA -0.374 55.998 56.287 0.142 0.000 0.949 94 K CB 1.089 33.647 32.500 0.097 0.000 0.976 94 K HN 0.674 nan 8.250 nan 0.000 0.472 95 W N 3.740 125.099 121.300 0.098 0.000 2.253 95 W HA 0.045 4.720 4.660 0.024 0.000 0.322 95 W C -0.530 176.062 176.519 0.122 0.000 1.342 95 W CA 0.110 57.522 57.345 0.111 0.000 1.218 95 W CB 0.461 29.992 29.460 0.118 0.000 1.205 95 W HN 0.447 nan 8.180 nan 0.000 0.551 96 D N 5.755 125.838 120.400 -0.529 0.000 2.620 96 D HA 0.149 4.805 4.640 0.027 0.000 0.252 96 D C 1.245 177.048 176.300 -0.828 0.000 1.207 96 D CA -0.617 53.025 54.000 -0.596 0.000 0.884 96 D CB 1.271 41.936 40.800 -0.225 0.000 1.262 96 D HN 0.670 nan 8.370 nan 0.000 0.552 97 R N 2.214 122.085 120.500 -1.048 0.000 2.241 97 R HA -0.070 4.286 4.340 0.027 0.000 0.224 97 R C -0.267 175.929 176.300 -0.173 0.000 1.101 97 R CA 0.902 56.655 56.100 -0.578 0.000 0.995 97 R CB 0.040 30.099 30.300 -0.402 0.000 0.870 97 R HN 0.161 nan 8.270 nan 0.000 0.463 98 D N -0.081 120.213 120.400 -0.178 0.000 2.339 98 D HA 0.156 4.812 4.640 0.027 0.000 0.217 98 D C 0.538 176.813 176.300 -0.041 0.000 1.050 98 D CA 0.515 54.471 54.000 -0.074 0.000 0.856 98 D CB 0.321 41.079 40.800 -0.070 0.000 0.922 98 D HN 0.213 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.574 119.600 -0.043 0.000 2.572 99 M HA 0.000 4.496 4.480 0.027 0.000 0.227 99 M CA 0.000 55.305 55.300 0.008 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411