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 2p1b_1_A DATA FIRST_RESID 15 DATA SEQUENCE QNYLFGCELK ADKDYHFKVD XXXXEHQLSL RTVSLGAGAK DELHIVEAEA DATA SEQUENCE MNYEGSPIKV TLATLKMSVQ PTVSLGGFEI TPPVVLRLKC GSGPVHISGQ DATA SEQUENCE HLVA 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 15 Q HA 0.000 nan 4.340 nan 0.000 0.214 15 Q C 0.000 175.819 176.000 -0.302 0.000 1.003 15 Q CA 0.000 55.677 55.803 -0.210 0.000 1.022 15 Q CB 0.000 28.664 28.738 -0.124 0.000 1.108 16 N N 0.371 118.813 118.700 -0.430 0.000 2.272 16 N HA 0.760 5.499 4.740 -0.000 0.000 0.305 16 N C -1.477 173.705 175.510 -0.547 0.000 1.103 16 N CA -0.324 52.525 53.050 -0.335 0.000 0.791 16 N CB 1.409 39.822 38.487 -0.124 0.000 1.356 16 N HN 0.181 nan 8.380 nan 0.000 0.486 17 Y N -0.052 120.279 120.300 0.053 0.000 2.576 17 Y HA 0.412 4.962 4.550 -0.000 0.000 0.346 17 Y C 0.130 176.127 175.900 0.161 0.000 1.018 17 Y CA -1.252 56.910 58.100 0.104 0.000 1.050 17 Y CB 1.262 39.804 38.460 0.138 0.000 1.280 17 Y HN 0.376 nan 8.280 nan 0.000 0.474 18 L N 2.537 123.929 121.223 0.282 0.000 2.485 18 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 18 L C -0.955 176.085 176.870 0.283 0.000 1.207 18 L CA 0.385 55.351 54.840 0.209 0.000 0.855 18 L CB 0.326 42.456 42.059 0.119 0.000 1.114 18 L HN 0.723 nan 8.230 nan 0.000 0.485 19 F N 3.367 123.357 119.950 0.066 0.000 2.585 19 F HA 0.642 5.169 4.527 -0.000 0.000 0.319 19 F C -0.120 175.647 175.800 -0.056 0.000 1.165 19 F CA -0.341 57.671 58.000 0.021 0.000 0.949 19 F CB 1.384 40.364 39.000 -0.034 0.000 1.218 19 F HN 0.390 nan 8.300 nan 0.000 0.453 20 G N 2.312 110.485 108.800 -1.045 0.000 3.251 20 G HA2 0.744 4.704 3.960 -0.000 0.000 0.248 20 G HA3 0.744 4.704 3.960 -0.000 0.000 0.248 20 G C -1.344 172.847 174.900 -1.183 0.000 1.320 20 G CA -0.456 44.085 45.100 -0.932 0.000 0.982 20 G HN 1.727 nan 8.290 nan 0.000 0.575 21 C N -2.032 116.874 119.300 -0.656 0.000 2.726 21 C HA 0.531 4.990 4.460 -0.000 0.000 0.366 21 C C -1.270 173.581 174.990 -0.232 0.000 1.077 21 C CA -1.172 57.512 59.018 -0.557 0.000 1.022 21 C CB 0.554 27.681 27.740 -1.020 0.000 1.385 21 C HN 1.008 nan 8.230 nan 0.000 0.575 22 E N 1.621 121.756 120.200 -0.107 0.000 2.145 22 E HA 0.721 5.071 4.350 -0.000 0.000 0.270 22 E C -0.979 175.607 176.600 -0.024 0.000 0.906 22 E CA -0.560 55.850 56.400 0.017 0.000 0.761 22 E CB 1.184 30.931 29.700 0.078 0.000 1.116 22 E HN 0.674 nan 8.360 nan 0.000 0.408 23 L N 4.150 125.345 121.223 -0.046 0.000 2.325 23 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 23 L C -0.045 176.819 176.870 -0.009 0.000 1.023 23 L CA -0.657 54.180 54.840 -0.006 0.000 0.811 23 L CB 1.372 43.432 42.059 0.002 0.000 1.249 23 L HN 0.394 nan 8.230 nan 0.000 0.431 24 K N 1.346 121.761 120.400 0.025 0.000 2.466 24 K HA 0.722 5.042 4.320 -0.000 0.000 0.260 24 K C -0.887 175.737 176.600 0.040 0.000 1.011 24 K CA -1.054 55.249 56.287 0.027 0.000 0.871 24 K CB 1.824 34.338 32.500 0.023 0.000 1.404 24 K HN 0.570 nan 8.250 nan 0.000 0.450 25 A N 1.568 124.410 122.820 0.038 0.000 2.555 25 A HA 0.044 4.363 4.320 -0.000 0.000 0.233 25 A C -0.298 177.306 177.584 0.033 0.000 1.060 25 A CA 0.536 52.592 52.037 0.031 0.000 0.759 25 A CB -0.523 18.488 19.000 0.020 0.000 0.995 25 A HN 0.851 nan 8.150 nan 0.000 0.506 26 D N 0.318 120.738 120.400 0.033 0.000 3.038 26 D HA -0.160 4.480 4.640 -0.000 0.000 0.229 26 D C -0.068 176.261 176.300 0.049 0.000 1.182 26 D CA 1.783 55.806 54.000 0.037 0.000 0.852 26 D CB -0.769 40.048 40.800 0.028 0.000 0.932 26 D HN 0.765 nan 8.370 nan 0.000 0.406 27 K N 1.416 121.855 120.400 0.064 0.000 3.062 27 K HA 0.048 4.368 4.320 -0.000 0.000 0.214 27 K C -1.391 175.277 176.600 0.114 0.000 1.349 27 K CA -0.539 55.800 56.287 0.086 0.000 0.805 27 K CB 0.322 32.869 32.500 0.079 0.000 1.242 27 K HN -0.162 nan 8.250 nan 0.000 0.527 28 D N 1.622 122.091 120.400 0.113 0.000 2.455 28 D HA -0.017 4.623 4.640 -0.000 0.000 0.241 28 D C -0.735 175.662 176.300 0.161 0.000 1.138 28 D CA 0.589 54.647 54.000 0.097 0.000 0.877 28 D CB 0.351 41.187 40.800 0.059 0.000 1.187 28 D HN 0.263 nan 8.370 nan 0.000 0.451 29 Y N 2.653 122.958 120.300 0.009 0.000 2.328 29 Y HA 0.210 4.760 4.550 -0.000 0.000 0.337 29 Y C -0.346 175.549 175.900 -0.008 0.000 1.008 29 Y CA -0.527 57.619 58.100 0.077 0.000 1.129 29 Y CB 0.627 39.149 38.460 0.104 0.000 1.185 29 Y HN 0.376 nan 8.280 nan 0.000 0.476 30 H N 7.420 126.106 119.070 -0.641 0.000 2.556 30 H HA 0.170 4.726 4.556 -0.000 0.000 0.310 30 H C -1.400 173.648 175.328 -0.467 0.000 1.057 30 H CA -0.458 55.352 56.048 -0.396 0.000 1.264 30 H CB 1.101 30.706 29.762 -0.262 0.000 1.404 30 H HN 0.631 nan 8.280 nan 0.000 0.462 31 F N 5.539 125.371 119.950 -0.198 0.000 2.334 31 F HA 0.238 4.765 4.527 -0.000 0.000 0.367 31 F C -0.370 175.372 175.800 -0.097 0.000 1.115 31 F CA -0.850 57.096 58.000 -0.090 0.000 1.116 31 F CB 0.295 39.277 39.000 -0.029 0.000 1.230 31 F HN 0.364 nan 8.300 nan 0.000 0.484 32 K N 4.615 124.700 120.400 -0.526 0.000 2.316 32 K HA 0.730 5.049 4.320 -0.000 0.000 0.251 32 K C -1.631 174.631 176.600 -0.562 0.000 0.934 32 K CA -1.121 54.916 56.287 -0.416 0.000 0.802 32 K CB 2.507 34.870 32.500 -0.228 0.000 1.171 32 K HN 0.232 nan 8.250 nan 0.000 0.426 33 V N 3.866 123.506 119.914 -0.456 0.000 2.235 33 V HA 0.065 4.184 4.120 -0.000 0.000 0.266 33 V C -0.308 175.576 176.094 -0.349 0.000 1.055 33 V CA -0.633 61.378 62.300 -0.481 0.000 0.844 33 V CB 0.190 31.647 31.823 -0.609 0.000 1.097 33 V HN 0.945 nan 8.190 nan 0.000 0.453 40 H N 1.032 120.155 119.070 0.089 0.000 3.675 40 H HA -0.107 4.449 4.556 -0.000 0.000 0.277 40 H C -0.727 174.704 175.328 0.172 0.000 0.717 40 H CA 1.199 57.339 56.048 0.153 0.000 0.819 40 H CB -0.426 29.437 29.762 0.168 0.000 1.377 40 H HN 0.212 nan 8.280 nan 0.000 0.307 41 Q N 2.027 122.000 119.800 0.288 0.000 2.315 41 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 41 Q C -1.510 174.625 176.000 0.225 0.000 1.053 41 Q CA -0.907 55.027 55.803 0.217 0.000 0.817 41 Q CB 2.020 30.830 28.738 0.121 0.000 1.326 41 Q HN 0.455 nan 8.270 nan 0.000 0.423 42 L N 2.220 123.500 121.223 0.096 0.000 2.272 42 L HA 0.693 5.032 4.340 -0.000 0.000 0.289 42 L C -1.019 175.763 176.870 -0.147 0.000 1.032 42 L CA 0.323 55.051 54.840 -0.187 0.000 0.810 42 L CB 1.665 43.406 42.059 -0.530 0.000 1.205 42 L HN 0.558 nan 8.230 nan 0.000 0.422 43 S N 6.289 121.922 115.700 -0.112 0.000 2.532 43 S HA 0.522 4.992 4.470 -0.000 0.000 0.318 43 S C -0.408 174.179 174.600 -0.022 0.000 1.083 43 S CA -0.728 57.458 58.200 -0.022 0.000 1.131 43 S CB -0.154 63.065 63.200 0.032 0.000 0.973 43 S HN 0.611 nan 8.310 nan 0.000 0.468 44 L N 5.486 126.693 121.223 -0.027 0.000 2.455 44 L HA 0.365 4.705 4.340 -0.000 0.000 0.272 44 L C 1.573 178.488 176.870 0.074 0.000 1.174 44 L CA -0.589 54.258 54.840 0.011 0.000 0.869 44 L CB 0.300 42.328 42.059 -0.052 0.000 1.130 44 L HN 0.565 nan 8.230 nan 0.000 0.474 45 R N 1.539 122.083 120.500 0.074 0.000 1.970 45 R HA 0.225 4.565 4.340 -0.000 0.000 0.200 45 R C 0.382 176.715 176.300 0.055 0.000 1.457 45 R CA 0.843 56.982 56.100 0.065 0.000 1.139 45 R CB -0.119 30.213 30.300 0.054 0.000 0.977 45 R HN 0.754 nan 8.270 nan 0.000 0.477 46 T N -0.682 113.897 114.554 0.042 0.000 2.863 46 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 46 T C -0.273 174.444 174.700 0.027 0.000 1.009 46 T CA -0.743 61.376 62.100 0.032 0.000 0.989 46 T CB 2.257 71.137 68.868 0.020 0.000 1.004 46 T HN -0.127 nan 8.240 nan 0.000 0.455 47 V N 3.252 123.181 119.914 0.024 0.000 2.398 47 V HA 0.745 4.865 4.120 -0.000 0.000 0.286 47 V C -0.144 175.952 176.094 0.003 0.000 1.026 47 V CA -0.675 61.632 62.300 0.012 0.000 0.868 47 V CB 1.235 33.064 31.823 0.011 0.000 0.982 47 V HN 1.214 nan 8.190 nan 0.000 0.443 48 S N 4.785 120.485 115.700 -0.001 0.000 2.572 48 S HA 0.676 5.145 4.470 -0.000 0.000 0.274 48 S C -0.894 173.659 174.600 -0.077 0.000 1.150 48 S CA -0.875 57.319 58.200 -0.010 0.000 0.944 48 S CB 1.236 64.460 63.200 0.039 0.000 1.071 48 S HN 0.458 nan 8.310 nan 0.000 0.479 49 L N 2.415 123.560 121.223 -0.131 0.000 2.461 49 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 49 L C 1.337 178.089 176.870 -0.197 0.000 1.197 49 L CA -0.179 54.516 54.840 -0.240 0.000 0.836 49 L CB 0.073 41.986 42.059 -0.244 0.000 1.105 49 L HN 0.989 nan 8.230 nan 0.000 0.477 50 G N 0.673 109.286 108.800 -0.311 0.000 2.588 50 G HA2 0.386 4.346 3.960 -0.000 0.000 0.281 50 G HA3 0.386 4.346 3.960 -0.000 0.000 0.281 50 G C 0.797 175.648 174.900 -0.082 0.000 1.236 50 G CA 0.090 45.053 45.100 -0.227 0.000 0.969 50 G HN 0.825 nan 8.290 nan 0.000 0.504 51 A N -0.529 122.284 122.820 -0.012 0.000 1.969 51 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 51 A C 2.481 180.057 177.584 -0.012 0.000 1.169 51 A CA 2.123 54.159 52.037 -0.003 0.000 0.635 51 A CB -0.792 18.218 19.000 0.017 0.000 0.810 51 A HN 0.935 nan 8.150 nan 0.000 0.445 52 G N -0.031 108.757 108.800 -0.019 0.000 2.394 52 G HA2 0.236 4.196 3.960 -0.000 0.000 0.215 52 G HA3 0.236 4.196 3.960 -0.000 0.000 0.215 52 G C 0.981 175.878 174.900 -0.006 0.000 1.165 52 G CA 0.633 45.727 45.100 -0.009 0.000 0.784 52 G HN 1.085 nan 8.290 nan 0.000 0.535 53 A N 0.543 123.345 122.820 -0.029 0.000 2.591 53 A HA 0.112 4.432 4.320 -0.000 0.000 0.265 53 A C 0.641 178.257 177.584 0.053 0.000 0.946 53 A CA 0.778 52.816 52.037 0.001 0.000 0.928 53 A CB -0.171 18.743 19.000 -0.143 0.000 0.816 53 A HN 0.490 nan 8.150 nan 0.000 0.466 54 K N 1.228 121.694 120.400 0.109 0.000 2.136 54 K HA 0.168 4.487 4.320 -0.000 0.000 0.237 54 K C 0.413 177.072 176.600 0.099 0.000 1.048 54 K CA 0.238 56.571 56.287 0.077 0.000 0.880 54 K CB 0.330 32.862 32.500 0.054 0.000 1.105 54 K HN 0.696 nan 8.250 nan 0.000 0.507 55 D N 1.263 121.698 120.400 0.058 0.000 2.690 55 D HA -0.041 4.599 4.640 -0.000 0.000 0.236 55 D C -0.680 175.649 176.300 0.048 0.000 1.218 55 D CA -0.130 53.905 54.000 0.057 0.000 0.829 55 D CB -0.041 40.778 40.800 0.032 0.000 1.009 55 D HN 0.384 nan 8.370 nan 0.000 0.482 56 E N 0.145 120.371 120.200 0.043 0.000 2.222 56 E HA 0.182 4.532 4.350 -0.000 0.000 0.272 56 E C -0.322 176.245 176.600 -0.056 0.000 0.982 56 E CA -0.942 55.439 56.400 -0.031 0.000 0.842 56 E CB 1.583 31.229 29.700 -0.091 0.000 1.144 56 E HN 0.106 nan 8.360 nan 0.000 0.397 57 L N 2.572 123.754 121.223 -0.068 0.000 2.529 57 L HA -0.003 4.336 4.340 -0.000 0.000 0.287 57 L C -0.343 176.418 176.870 -0.182 0.000 1.241 57 L CA 0.716 55.529 54.840 -0.046 0.000 0.857 57 L CB 0.194 42.232 42.059 -0.034 0.000 1.113 57 L HN 0.527 nan 8.230 nan 0.000 0.504 58 H N 5.943 125.010 119.070 -0.007 0.000 2.667 58 H HA 0.490 5.046 4.556 -0.000 0.000 0.353 58 H C -0.929 174.396 175.328 -0.004 0.000 1.072 58 H CA -0.537 55.505 56.048 -0.009 0.000 1.214 58 H CB 1.840 31.592 29.762 -0.017 0.000 1.600 58 H HN 0.471 nan 8.280 nan 0.000 0.527 59 I N 3.560 124.187 120.570 0.096 0.000 2.447 59 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 59 I C -0.329 175.824 176.117 0.060 0.000 1.023 59 I CA -0.861 60.477 61.300 0.063 0.000 1.083 59 I CB 2.243 40.262 38.000 0.031 0.000 1.245 59 I HN 0.138 nan 8.210 nan 0.000 0.434 60 V N 6.326 126.271 119.914 0.051 0.000 2.394 60 V HA 0.345 4.465 4.120 -0.000 0.000 0.282 60 V C -0.010 176.097 176.094 0.021 0.000 1.031 60 V CA -0.454 61.867 62.300 0.035 0.000 0.881 60 V CB 1.522 33.360 31.823 0.025 0.000 0.982 60 V HN 0.835 nan 8.190 nan 0.000 0.451 61 E N 4.330 124.537 120.200 0.012 0.000 2.277 61 E HA 0.880 5.230 4.350 -0.000 0.000 0.266 61 E C -0.913 175.676 176.600 -0.018 0.000 0.901 61 E CA -1.024 55.377 56.400 0.000 0.000 0.782 61 E CB 2.451 32.155 29.700 0.007 0.000 1.228 61 E HN 0.683 nan 8.360 nan 0.000 0.424 62 A N 1.951 124.746 122.820 -0.042 0.000 2.401 62 A HA 0.523 4.843 4.320 -0.000 0.000 0.310 62 A C -1.078 176.474 177.584 -0.053 0.000 1.075 62 A CA -0.727 51.270 52.037 -0.065 0.000 0.746 62 A CB 1.694 20.612 19.000 -0.136 0.000 1.277 62 A HN 0.737 nan 8.150 nan 0.000 0.425 63 E N 0.764 120.934 120.200 -0.050 0.000 2.182 63 E HA 0.616 4.966 4.350 -0.000 0.000 0.258 63 E C -0.732 175.853 176.600 -0.026 0.000 0.879 63 E CA -0.392 55.988 56.400 -0.033 0.000 0.754 63 E CB 1.414 31.094 29.700 -0.033 0.000 1.162 63 E HN 0.976 nan 8.360 nan 0.000 0.419 64 A N 4.375 127.188 122.820 -0.010 0.000 2.556 64 A HA 0.621 4.941 4.320 -0.000 0.000 0.294 64 A C -0.636 176.961 177.584 0.023 0.000 1.091 64 A CA -0.859 51.182 52.037 0.007 0.000 0.704 64 A CB 1.279 20.282 19.000 0.005 0.000 1.300 64 A HN 0.656 nan 8.150 nan 0.000 0.406 65 M N 1.980 121.598 119.600 0.031 0.000 2.233 65 M HA 0.218 4.698 4.480 -0.000 0.000 0.350 65 M C 0.544 176.879 176.300 0.058 0.000 1.176 65 M CA -0.366 54.956 55.300 0.037 0.000 1.150 65 M CB 0.304 32.921 32.600 0.029 0.000 1.530 65 M HN 0.906 nan 8.290 nan 0.000 0.459 66 N N 0.770 119.509 118.700 0.064 0.000 2.366 66 N HA 0.023 4.763 4.740 -0.000 0.000 0.277 66 N C 0.539 176.131 175.510 0.136 0.000 1.275 66 N CA -0.467 52.644 53.050 0.102 0.000 0.964 66 N CB 0.271 38.815 38.487 0.095 0.000 1.167 66 N HN 0.612 nan 8.380 nan 0.000 0.568 67 Y N -0.502 119.815 120.300 0.027 0.000 2.165 67 Y HA -0.098 4.452 4.550 -0.000 0.000 0.286 67 Y C 0.931 176.842 175.900 0.019 0.000 1.155 67 Y CA 1.725 59.839 58.100 0.024 0.000 1.164 67 Y CB -0.227 38.246 38.460 0.023 0.000 0.978 67 Y HN 0.660 nan 8.280 nan 0.000 0.513 68 E N 0.077 120.271 120.200 -0.010 0.000 2.416 68 E HA 0.215 4.564 4.350 -0.000 0.000 0.189 68 E C 1.567 178.124 176.600 -0.071 0.000 1.091 68 E CA 0.653 56.993 56.400 -0.100 0.000 0.889 68 E CB -0.468 29.222 29.700 -0.017 0.000 1.015 68 E HN 0.603 nan 8.360 nan 0.000 0.479 69 G N 0.330 109.099 108.800 -0.051 0.000 4.365 69 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.214 69 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.214 69 G C 0.598 175.495 174.900 -0.005 0.000 1.450 69 G CA 0.022 45.103 45.100 -0.031 0.000 0.937 69 G HN 0.460 nan 8.290 nan 0.000 0.625 70 S N 3.192 118.891 115.700 -0.002 0.000 2.553 70 S HA 0.420 4.890 4.470 -0.000 0.000 0.293 70 S C -2.448 172.162 174.600 0.017 0.000 1.296 70 S CA 0.305 58.510 58.200 0.007 0.000 1.046 70 S CB 0.948 64.153 63.200 0.009 0.000 0.810 70 S HN 0.616 nan 8.310 nan 0.000 0.505 71 P HA 0.491 nan 4.420 nan 0.000 0.294 71 P C -0.435 176.878 177.300 0.021 0.000 1.294 71 P CA -0.729 62.383 63.100 0.020 0.000 0.827 71 P CB 0.580 32.289 31.700 0.015 0.000 0.992 72 I N -0.408 120.177 120.570 0.025 0.000 2.707 72 I HA 0.585 4.754 4.170 -0.000 0.000 0.309 72 I C -0.147 175.981 176.117 0.018 0.000 1.001 72 I CA -1.130 60.185 61.300 0.026 0.000 1.129 72 I CB 1.718 39.741 38.000 0.038 0.000 1.308 72 I HN 0.023 nan 8.210 nan 0.000 0.466 73 K N 3.208 123.618 120.400 0.018 0.000 2.274 73 K HA 0.699 5.019 4.320 -0.000 0.000 0.262 73 K C -1.250 175.361 176.600 0.019 0.000 0.961 73 K CA -0.698 55.595 56.287 0.011 0.000 0.833 73 K CB 2.675 35.181 32.500 0.010 0.000 1.102 73 K HN 0.405 nan 8.250 nan 0.000 0.436 74 V N 1.784 121.706 119.914 0.014 0.000 2.914 74 V HA 0.304 4.424 4.120 -0.000 0.000 0.314 74 V C -0.285 175.826 176.094 0.027 0.000 1.084 74 V CA -0.788 61.531 62.300 0.032 0.000 0.963 74 V CB 2.427 34.279 31.823 0.048 0.000 1.025 74 V HN 0.751 nan 8.190 nan 0.000 0.432 75 T N 4.755 119.338 114.554 0.047 0.000 2.743 75 T HA 0.447 4.797 4.350 -0.000 0.000 0.293 75 T C 1.010 175.751 174.700 0.069 0.000 0.945 75 T CA -0.192 61.936 62.100 0.046 0.000 1.030 75 T CB 0.991 69.886 68.868 0.045 0.000 0.912 75 T HN 0.421 nan 8.240 nan 0.000 0.483 76 L N 1.834 123.087 121.223 0.050 0.000 2.130 76 L HA 0.454 4.793 4.340 -0.000 0.000 0.200 76 L C 1.191 178.111 176.870 0.083 0.000 1.075 76 L CA 0.370 55.253 54.840 0.073 0.000 0.768 76 L CB -0.093 41.972 42.059 0.011 0.000 0.933 76 L HN 0.667 nan 8.230 nan 0.000 0.451 77 A N -1.251 121.603 122.820 0.057 0.000 2.606 77 A HA 0.641 4.961 4.320 -0.000 0.000 0.293 77 A C -0.947 176.666 177.584 0.049 0.000 1.082 77 A CA -0.323 51.746 52.037 0.053 0.000 0.685 77 A CB 1.463 20.491 19.000 0.047 0.000 1.284 77 A HN -0.065 nan 8.150 nan 0.000 0.408 78 T N 2.441 117.023 114.554 0.047 0.000 2.842 78 T HA 0.574 4.924 4.350 -0.000 0.000 0.308 78 T C -0.393 174.339 174.700 0.052 0.000 1.041 78 T CA -0.085 62.046 62.100 0.051 0.000 0.964 78 T CB -0.198 68.693 68.868 0.040 0.000 0.972 78 T HN 0.466 nan 8.240 nan 0.000 0.460 79 L N 2.329 123.595 121.223 0.072 0.000 2.313 79 L HA 0.764 5.104 4.340 -0.000 0.000 0.268 79 L C -0.049 176.877 176.870 0.095 0.000 1.010 79 L CA -1.212 53.663 54.840 0.058 0.000 0.814 79 L CB 1.786 43.853 42.059 0.014 0.000 1.304 79 L HN 0.399 nan 8.230 nan 0.000 0.441 80 K N 1.109 121.548 120.400 0.065 0.000 2.635 80 K HA 0.166 4.485 4.320 -0.000 0.000 0.266 80 K C 0.184 176.811 176.600 0.044 0.000 1.033 80 K CA -0.567 55.770 56.287 0.084 0.000 0.919 80 K CB 1.662 34.199 32.500 0.062 0.000 1.289 80 K HN 0.574 nan 8.250 nan 0.000 0.463 81 M N 2.510 122.134 119.600 0.040 0.000 2.190 81 M HA -0.265 4.215 4.480 -0.000 0.000 0.252 81 M C 1.429 177.736 176.300 0.013 0.000 1.076 81 M CA 3.020 58.328 55.300 0.013 0.000 1.079 81 M CB -0.366 32.242 32.600 0.015 0.000 1.303 81 M HN 0.624 nan 8.290 nan 0.000 0.412 82 S N -2.237 113.474 115.700 0.020 0.000 2.603 82 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 82 S C 1.272 175.880 174.600 0.013 0.000 0.967 82 S CA 0.501 58.709 58.200 0.014 0.000 0.920 82 S CB -0.265 62.944 63.200 0.015 0.000 0.773 82 S HN 0.388 nan 8.310 nan 0.000 0.529 83 V N -0.300 119.624 119.914 0.015 0.000 3.251 83 V HA 0.383 4.503 4.120 -0.000 0.000 0.239 83 V C 0.402 176.504 176.094 0.012 0.000 1.332 83 V CA 0.159 62.468 62.300 0.014 0.000 1.224 83 V CB 0.152 31.985 31.823 0.017 0.000 1.004 83 V HN 0.540 nan 8.190 nan 0.000 0.464 84 Q N 0.272 120.080 119.800 0.013 0.000 3.402 84 Q HA 0.259 4.599 4.340 -0.000 0.000 0.196 84 Q C -2.629 173.373 176.000 0.004 0.000 0.825 84 Q CA -0.919 54.890 55.803 0.010 0.000 0.814 84 Q CB 2.343 31.090 28.738 0.014 0.000 1.454 84 Q HN 0.205 nan 8.270 nan 0.000 0.460 85 P HA 0.024 nan 4.420 nan 0.000 0.229 85 P C -0.399 176.890 177.300 -0.018 0.000 1.160 85 P CA 0.820 63.909 63.100 -0.018 0.000 0.777 85 P CB 0.516 32.208 31.700 -0.013 0.000 0.814 86 T N -1.273 113.278 114.554 -0.005 0.000 2.903 86 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 86 T C -1.164 173.541 174.700 0.008 0.000 1.093 86 T CA -0.494 61.606 62.100 0.001 0.000 1.002 86 T CB 2.233 71.104 68.868 0.005 0.000 1.127 86 T HN -0.471 nan 8.240 nan 0.000 0.488 87 V N 1.387 121.310 119.914 0.014 0.000 2.777 87 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 87 V C -0.565 175.548 176.094 0.031 0.000 1.112 87 V CA -0.742 61.572 62.300 0.023 0.000 0.917 87 V CB 2.362 34.203 31.823 0.029 0.000 1.018 87 V HN 0.910 nan 8.190 nan 0.000 0.426 88 S N 4.187 119.906 115.700 0.031 0.000 2.410 88 S HA 0.499 4.969 4.470 -0.000 0.000 0.304 88 S C 0.924 175.555 174.600 0.052 0.000 1.095 88 S CA -0.495 57.727 58.200 0.037 0.000 1.089 88 S CB 0.741 63.956 63.200 0.025 0.000 0.968 88 S HN 0.619 nan 8.310 nan 0.000 0.480 89 L N 3.190 124.460 121.223 0.078 0.000 2.341 89 L HA 0.202 4.541 4.340 -0.000 0.000 0.214 89 L C 1.681 178.605 176.870 0.090 0.000 1.115 89 L CA 0.352 55.266 54.840 0.124 0.000 0.820 89 L CB -0.532 41.651 42.059 0.206 0.000 0.944 89 L HN 0.890 nan 8.230 nan 0.000 0.452 90 G N 0.541 109.381 108.800 0.067 0.000 2.298 90 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.287 90 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.287 90 G C 0.772 175.703 174.900 0.051 0.000 1.075 90 G CA 0.315 45.440 45.100 0.043 0.000 0.960 90 G HN 0.757 nan 8.290 nan 0.000 0.502 91 G N -1.148 107.701 108.800 0.082 0.000 2.303 91 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.260 91 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.260 91 G C 0.210 175.199 174.900 0.148 0.000 1.106 91 G CA 0.250 45.403 45.100 0.088 0.000 0.900 91 G HN 1.799 nan 8.290 nan 0.000 0.495 92 F N 1.550 121.497 119.950 -0.005 0.000 2.494 92 F HA 0.339 4.866 4.527 -0.000 0.000 0.351 92 F C 0.739 176.530 175.800 -0.015 0.000 1.205 92 F CA -0.747 57.249 58.000 -0.007 0.000 1.125 92 F CB 0.260 39.257 39.000 -0.004 0.000 1.268 92 F HN 0.273 nan 8.300 nan 0.000 0.593 93 E N 7.131 127.561 120.200 0.384 0.000 2.259 93 E HA 0.328 4.678 4.350 -0.000 0.000 0.281 93 E C -0.451 176.254 176.600 0.175 0.000 1.037 93 E CA -0.270 56.245 56.400 0.192 0.000 0.854 93 E CB 1.831 31.606 29.700 0.125 0.000 1.051 93 E HN 0.588 nan 8.360 nan 0.000 0.409 94 I N 1.605 122.197 120.570 0.036 0.000 2.646 94 I HA 0.229 4.399 4.170 -0.000 0.000 0.299 94 I C -0.037 176.110 176.117 0.050 0.000 1.036 94 I CA -0.885 60.424 61.300 0.016 0.000 1.074 94 I CB 2.281 40.219 38.000 -0.103 0.000 1.258 94 I HN 0.313 nan 8.210 nan 0.000 0.430 95 T N 5.306 119.905 114.554 0.074 0.000 2.771 95 T HA 0.330 4.679 4.350 -0.000 0.000 0.291 95 T C -2.385 172.375 174.700 0.101 0.000 0.954 95 T CA -1.149 61.012 62.100 0.101 0.000 1.045 95 T CB 0.897 69.822 68.868 0.095 0.000 0.917 95 T HN 0.279 nan 8.240 nan 0.000 0.484 96 P HA 0.216 nan 4.420 nan 0.000 0.271 96 P C -2.185 175.145 177.300 0.051 0.000 1.233 96 P CA -1.202 61.969 63.100 0.118 0.000 0.789 96 P CB -0.353 31.409 31.700 0.102 0.000 0.951 97 P HA 0.227 nan 4.420 nan 0.000 0.274 97 P C -1.129 176.201 177.300 0.050 0.000 1.246 97 P CA -0.038 63.072 63.100 0.016 0.000 0.795 97 P CB 0.910 32.606 31.700 -0.007 0.000 1.006 98 V N 0.597 120.552 119.914 0.069 0.000 3.077 98 V HA 0.399 4.519 4.120 -0.000 0.000 0.299 98 V C -1.520 174.572 176.094 -0.003 0.000 1.276 98 V CA -0.666 61.657 62.300 0.037 0.000 0.993 98 V CB 2.279 34.125 31.823 0.038 0.000 1.076 98 V HN 0.285 nan 8.190 nan 0.000 0.434 99 V N 6.621 126.489 119.914 -0.077 0.000 2.495 99 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 99 V C -0.387 175.669 176.094 -0.062 0.000 1.031 99 V CA -0.579 61.614 62.300 -0.180 0.000 0.871 99 V CB 1.676 33.294 31.823 -0.342 0.000 0.988 99 V HN 0.769 nan 8.190 nan 0.000 0.432 100 L N 6.230 127.467 121.223 0.023 0.000 2.305 100 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 100 L C 0.053 176.957 176.870 0.056 0.000 1.013 100 L CA -0.503 54.372 54.840 0.058 0.000 0.819 100 L CB 1.451 43.592 42.059 0.135 0.000 1.227 100 L HN 0.802 nan 8.230 nan 0.000 0.417 101 R N 2.702 123.216 120.500 0.024 0.000 2.905 101 R HA 0.692 5.032 4.340 -0.000 0.000 0.260 101 R C -1.558 174.760 176.300 0.031 0.000 1.086 101 R CA -0.995 55.124 56.100 0.032 0.000 0.978 101 R CB 1.585 31.895 30.300 0.016 0.000 1.215 101 R HN 0.326 nan 8.270 nan 0.000 0.480 102 L N 2.314 123.560 121.223 0.038 0.000 2.360 102 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 102 L C 0.909 177.798 176.870 0.031 0.000 1.066 102 L CA 0.025 54.891 54.840 0.044 0.000 0.929 102 L CB 0.903 42.998 42.059 0.061 0.000 1.306 102 L HN 0.852 nan 8.230 nan 0.000 0.434 103 K N 1.671 122.085 120.400 0.023 0.000 2.616 103 K HA 0.019 4.339 4.320 -0.000 0.000 0.192 103 K C -0.361 176.241 176.600 0.003 0.000 1.031 103 K CA 0.218 56.512 56.287 0.013 0.000 1.004 103 K CB -0.047 32.461 32.500 0.013 0.000 0.810 103 K HN 0.549 nan 8.250 nan 0.000 0.497 104 C N -1.076 118.224 119.300 0.000 0.000 3.279 104 C HA 0.510 4.970 4.460 -0.000 0.000 0.386 104 C C -0.629 174.308 174.990 -0.088 0.000 1.081 104 C CA 0.293 59.288 59.018 -0.038 0.000 1.192 104 C CB 0.760 28.480 27.740 -0.033 0.000 1.552 104 C HN 0.818 nan 8.230 nan 0.000 0.559 105 G N 3.910 112.599 108.800 -0.186 0.000 2.716 105 G HA2 0.060 4.020 3.960 -0.000 0.000 0.686 105 G HA3 0.060 4.020 3.960 -0.000 0.000 0.686 105 G C 0.637 175.444 174.900 -0.155 0.000 1.337 105 G CA 0.333 45.186 45.100 -0.412 0.000 0.829 105 G HN 2.198 nan 8.290 nan 0.000 0.599 106 S N 0.880 116.515 115.700 -0.108 0.000 2.355 106 S HA 0.396 4.866 4.470 -0.000 0.000 0.222 106 S C 2.289 176.981 174.600 0.154 0.000 1.031 106 S CA 1.629 59.857 58.200 0.047 0.000 0.993 106 S CB -0.504 62.722 63.200 0.045 0.000 0.859 106 S HN 2.970 nan 8.310 nan 0.000 0.453 107 G N 1.597 110.642 108.800 0.409 0.000 2.582 107 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.222 107 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.222 107 G C -3.203 171.708 174.900 0.018 0.000 1.311 107 G CA -0.522 44.664 45.100 0.143 0.000 0.915 107 G HN 0.546 nan 8.290 nan 0.000 0.528 108 P HA 0.531 nan 4.420 nan 0.000 0.274 108 P C -0.542 176.554 177.300 -0.340 0.000 1.231 108 P CA -0.164 62.827 63.100 -0.181 0.000 0.790 108 P CB 1.633 33.218 31.700 -0.193 0.000 0.951 109 V N 3.354 123.073 119.914 -0.324 0.000 2.588 109 V HA 0.264 4.384 4.120 -0.000 0.000 0.304 109 V C 0.003 175.917 176.094 -0.300 0.000 1.042 109 V CA -0.628 61.473 62.300 -0.333 0.000 0.877 109 V CB 1.403 33.117 31.823 -0.181 0.000 0.996 109 V HN 0.599 nan 8.190 nan 0.000 0.425 110 H N 4.877 123.887 119.070 -0.101 0.000 2.473 110 H HA 0.609 5.165 4.556 -0.000 0.000 0.327 110 H C -0.570 174.695 175.328 -0.105 0.000 1.105 110 H CA -0.480 55.500 56.048 -0.112 0.000 1.280 110 H CB 1.881 31.580 29.762 -0.105 0.000 1.450 110 H HN 0.456 nan 8.280 nan 0.000 0.492 111 I N 2.435 123.000 120.570 -0.009 0.000 2.418 111 I HA 0.148 4.318 4.170 -0.000 0.000 0.287 111 I C 0.292 176.351 176.117 -0.096 0.000 1.008 111 I CA -0.533 60.748 61.300 -0.032 0.000 1.104 111 I CB 1.557 39.549 38.000 -0.013 0.000 1.264 111 I HN 0.497 nan 8.210 nan 0.000 0.438 112 S N 4.259 119.943 115.700 -0.027 0.000 2.739 112 S HA 1.026 5.496 4.470 -0.000 0.000 0.306 112 S C -0.147 174.512 174.600 0.099 0.000 1.115 112 S CA -0.219 57.963 58.200 -0.030 0.000 0.985 112 S CB 2.560 65.741 63.200 -0.030 0.000 1.133 112 S HN 1.027 nan 8.310 nan 0.000 0.541 113 G N 0.061 108.944 108.800 0.139 0.000 2.351 113 G HA2 0.414 4.374 3.960 -0.000 0.000 0.279 113 G HA3 0.414 4.374 3.960 -0.000 0.000 0.279 113 G C -2.362 172.655 174.900 0.196 0.000 1.297 113 G CA -0.841 44.363 45.100 0.172 0.000 0.886 113 G HN 0.846 nan 8.290 nan 0.000 0.493 114 Q N -0.808 119.080 119.800 0.146 0.000 2.413 114 Q HA 0.567 4.907 4.340 -0.000 0.000 0.276 114 Q C -1.440 174.658 176.000 0.163 0.000 1.099 114 Q CA -1.042 54.858 55.803 0.163 0.000 0.814 114 Q CB 2.768 31.563 28.738 0.095 0.000 1.379 114 Q HN 0.647 nan 8.270 nan 0.000 0.436 115 H N 1.872 121.037 119.070 0.158 0.000 2.673 115 H HA 0.395 4.950 4.556 -0.000 0.000 0.293 115 H C -1.514 173.965 175.328 0.252 0.000 1.065 115 H CA -0.646 55.525 56.048 0.205 0.000 1.236 115 H CB 0.008 29.998 29.762 0.379 0.000 1.389 115 H HN 0.504 nan 8.280 nan 0.000 0.481 116 L N 5.227 126.538 121.223 0.147 0.000 2.326 116 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 116 L C -0.307 176.479 176.870 -0.141 0.000 1.092 116 L CA -0.848 53.989 54.840 -0.005 0.000 0.810 116 L CB 1.177 43.253 42.059 0.027 0.000 1.153 116 L HN 0.292 nan 8.230 nan 0.000 0.439 117 V N 1.101 120.906 119.914 -0.181 0.000 2.962 117 V HA 0.709 4.829 4.120 -0.000 0.000 0.313 117 V C 0.240 176.229 176.094 -0.176 0.000 1.099 117 V CA -0.750 61.365 62.300 -0.308 0.000 0.971 117 V CB 1.811 33.475 31.823 -0.264 0.000 1.028 117 V HN 0.936 nan 8.190 nan 0.000 0.430 118 A N 0.000 122.709 122.820 -0.185 0.000 2.254 118 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 118 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 118 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 118 A HN 0.000 nan 8.150 nan 0.000 0.486