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 2v1o_1_B DATA FIRST_RESID 14 DATA SEQUENCE AMRIMRPDDA NVAGNVHGGT ILKMIEEAGA IISTRHCNSQ NGERCVAALA DATA SEQUENCE RVERTDFLSP MCIGEVAHVS AEITYTSKHS VEVQVHVMSE NILTGTKKLT DATA SEQUENCE NKATLWYVPL SLKNVDKVLE VPPIVYLRQE QEEEGRKRYE AQKLERME 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.555 177.584 -0.048 0.000 1.274 14 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 14 A CB 0.000 19.001 19.000 0.002 0.000 0.831 15 M N 1.750 121.298 119.600 -0.087 0.000 2.271 15 M HA 0.660 5.140 4.480 0.000 0.000 0.285 15 M C -0.944 175.278 176.300 -0.130 0.000 1.059 15 M CA -0.349 54.837 55.300 -0.190 0.000 0.940 15 M CB 1.968 34.429 32.600 -0.232 0.000 1.636 15 M HN 0.878 nan 8.290 nan 0.000 0.460 16 R N 4.268 124.690 120.500 -0.130 0.000 2.584 16 R HA 0.596 4.936 4.340 0.000 0.000 0.276 16 R C -1.683 174.580 176.300 -0.061 0.000 1.046 16 R CA -0.563 55.494 56.100 -0.071 0.000 0.906 16 R CB 1.747 32.025 30.300 -0.037 0.000 1.215 16 R HN 0.759 nan 8.270 nan 0.000 0.449 17 I N 4.862 125.407 120.570 -0.041 0.000 2.556 17 I HA 0.109 4.279 4.170 0.000 0.000 0.284 17 I C 0.507 176.617 176.117 -0.012 0.000 1.114 17 I CA -0.067 61.219 61.300 -0.023 0.000 1.418 17 I CB 0.840 38.830 38.000 -0.016 0.000 1.394 17 I HN 0.402 nan 8.210 nan 0.000 0.552 18 M N 6.742 126.338 119.600 -0.006 0.000 2.219 18 M HA 0.281 4.761 4.480 0.000 0.000 0.353 18 M C 0.072 176.369 176.300 -0.004 0.000 1.304 18 M CA 0.474 55.773 55.300 -0.002 0.000 1.115 18 M CB 0.212 32.812 32.600 -0.001 0.000 1.664 18 M HN 0.543 nan 8.290 nan 0.000 0.459 19 R N 3.113 123.612 120.500 -0.001 0.000 2.828 19 R HA 0.400 4.740 4.340 0.000 0.000 0.264 19 R C -1.668 174.631 176.300 -0.002 0.000 1.022 19 R CA -1.718 54.382 56.100 -0.000 0.000 1.021 19 R CB 0.389 30.692 30.300 0.004 0.000 1.163 19 R HN 0.290 nan 8.270 nan 0.000 0.494 20 P HA -0.189 nan 4.420 nan 0.000 0.216 20 P C 0.123 177.429 177.300 0.010 0.000 1.154 20 P CA 1.453 64.552 63.100 -0.003 0.000 0.865 20 P CB 0.207 31.908 31.700 0.001 0.000 0.789 21 D N -1.573 118.841 120.400 0.023 0.000 2.348 21 D HA -0.089 4.551 4.640 0.000 0.000 0.216 21 D C 1.099 177.446 176.300 0.079 0.000 0.970 21 D CA 0.748 54.776 54.000 0.046 0.000 0.889 21 D CB -0.524 40.296 40.800 0.034 0.000 0.912 21 D HN 0.174 nan 8.370 nan 0.000 0.524 22 D N -0.211 120.221 120.400 0.053 0.000 2.355 22 D HA 0.112 4.752 4.640 0.000 0.000 0.218 22 D C 0.407 176.721 176.300 0.022 0.000 1.004 22 D CA 0.287 54.329 54.000 0.069 0.000 0.880 22 D CB 0.403 41.219 40.800 0.027 0.000 0.911 22 D HN 0.107 nan 8.370 nan 0.000 0.528 23 A N 0.942 123.717 122.820 -0.075 0.000 2.413 23 A HA 0.480 4.800 4.320 0.000 0.000 0.307 23 A C 0.144 177.445 177.584 -0.472 0.000 1.087 23 A CA -0.863 50.976 52.037 -0.329 0.000 0.750 23 A CB 1.472 20.372 19.000 -0.168 0.000 1.296 23 A HN 0.067 nan 8.150 nan 0.000 0.423 24 N N -0.098 118.168 118.700 -0.723 0.000 2.285 24 N HA 0.148 4.888 4.740 0.000 0.000 0.262 24 N C 1.044 176.488 175.510 -0.111 0.000 1.299 24 N CA 0.369 53.228 53.050 -0.319 0.000 0.930 24 N CB -0.345 38.014 38.487 -0.213 0.000 1.157 24 N HN 0.850 nan 8.380 nan 0.000 0.532 25 V N -4.602 115.293 119.914 -0.032 0.000 2.913 25 V HA 0.085 4.205 4.120 0.000 0.000 0.260 25 V C 1.808 177.884 176.094 -0.029 0.000 1.098 25 V CA 1.474 63.763 62.300 -0.018 0.000 1.121 25 V CB -1.672 30.152 31.823 0.002 0.000 0.714 25 V HN 0.757 nan 8.190 nan 0.000 0.487 26 A N 0.235 123.029 122.820 -0.044 0.000 2.238 26 A HA 0.471 4.791 4.320 0.000 0.000 0.208 26 A C 2.086 179.641 177.584 -0.049 0.000 1.177 26 A CA 0.872 52.885 52.037 -0.040 0.000 0.804 26 A CB -0.836 18.142 19.000 -0.037 0.000 0.823 26 A HN 1.631 nan 8.150 nan 0.000 0.482 27 G N -0.604 108.155 108.800 -0.067 0.000 2.148 27 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 27 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 27 G C -0.106 174.743 174.900 -0.084 0.000 0.981 27 G CA 0.280 45.340 45.100 -0.067 0.000 0.670 27 G HN 0.657 nan 8.290 nan 0.000 0.528 28 N N -0.326 118.305 118.700 -0.115 0.000 2.438 28 N HA 0.490 5.230 4.740 0.000 0.000 0.282 28 N C 0.374 175.763 175.510 -0.201 0.000 1.037 28 N CA -0.788 52.190 53.050 -0.119 0.000 0.942 28 N CB 2.046 40.479 38.487 -0.091 0.000 1.136 28 N HN 0.059 nan 8.380 nan 0.000 0.481 29 V N 3.048 122.875 119.914 -0.144 0.000 2.694 29 V HA -0.098 4.022 4.120 0.000 0.000 0.306 29 V C 0.655 176.642 176.094 -0.179 0.000 1.054 29 V CA 0.202 62.413 62.300 -0.150 0.000 1.161 29 V CB -0.187 31.604 31.823 -0.053 0.000 0.916 29 V HN 0.644 nan 8.190 nan 0.000 0.490 30 H N 3.633 122.662 119.070 -0.069 0.000 2.815 30 H HA 0.050 4.606 4.556 -0.000 0.000 0.350 30 H C 1.414 176.640 175.328 -0.170 0.000 1.080 30 H CA 0.688 56.673 56.048 -0.105 0.000 1.433 30 H CB 0.913 30.630 29.762 -0.074 0.000 1.432 30 H HN 0.816 nan 8.280 nan 0.000 0.592 31 G N 2.657 111.367 108.800 -0.150 0.000 2.505 31 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 31 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 31 G C 1.790 176.578 174.900 -0.187 0.000 1.145 31 G CA 0.834 45.677 45.100 -0.428 0.000 0.761 31 G HN 0.700 nan 8.290 nan 0.000 0.571 32 G N -0.090 108.668 108.800 -0.070 0.000 2.422 32 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 32 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 32 G C 1.838 176.747 174.900 0.015 0.000 1.146 32 G CA 1.726 46.811 45.100 -0.025 0.000 0.769 32 G HN 0.402 nan 8.290 nan 0.000 0.547 33 T N 1.632 116.210 114.554 0.039 0.000 2.746 33 T HA -0.077 4.273 4.350 0.000 0.000 0.267 33 T C 2.337 177.071 174.700 0.057 0.000 1.039 33 T CA 0.906 63.038 62.100 0.053 0.000 1.142 33 T CB -0.064 68.847 68.868 0.071 0.000 0.866 33 T HN 0.099 nan 8.240 nan 0.000 0.444 34 I N 1.049 121.655 120.570 0.061 0.000 2.252 34 I HA -0.028 4.142 4.170 0.000 0.000 0.245 34 I C 2.353 178.559 176.117 0.148 0.000 1.102 34 I CA 1.058 62.428 61.300 0.117 0.000 1.385 34 I CB -1.369 36.738 38.000 0.179 0.000 1.064 34 I HN 0.265 nan 8.210 nan 0.000 0.414 35 L N 0.570 121.880 121.223 0.146 0.000 2.042 35 L HA -0.250 4.090 4.340 0.000 0.000 0.210 35 L C 2.650 179.583 176.870 0.105 0.000 1.076 35 L CA 1.522 56.454 54.840 0.152 0.000 0.749 35 L CB -0.619 41.522 42.059 0.136 0.000 0.893 35 L HN 0.242 nan 8.230 nan 0.000 0.432 36 K N 0.213 120.660 120.400 0.079 0.000 2.032 36 K HA -0.211 4.109 4.320 0.000 0.000 0.209 36 K C 2.196 178.839 176.600 0.071 0.000 1.048 36 K CA 1.601 57.928 56.287 0.066 0.000 0.927 36 K CB -0.070 32.458 32.500 0.048 0.000 0.712 36 K HN 0.188 nan 8.250 nan 0.000 0.441 37 M N 0.407 120.049 119.600 0.071 0.000 2.117 37 M HA -0.153 4.327 4.480 0.000 0.000 0.262 37 M C 2.181 178.526 176.300 0.075 0.000 1.065 37 M CA 1.464 56.804 55.300 0.065 0.000 1.114 37 M CB -0.301 32.336 32.600 0.062 0.000 1.361 37 M HN 0.183 nan 8.290 nan 0.000 0.408 38 I N -0.088 120.538 120.570 0.093 0.000 2.118 38 I HA -0.310 3.860 4.170 0.000 0.000 0.241 38 I C 2.705 178.887 176.117 0.110 0.000 1.070 38 I CA 1.372 62.730 61.300 0.095 0.000 1.327 38 I CB -0.515 37.546 38.000 0.101 0.000 1.034 38 I HN 0.350 nan 8.210 nan 0.000 0.405 39 E N 0.985 121.259 120.200 0.122 0.000 2.106 39 E HA -0.216 4.134 4.350 0.000 0.000 0.192 39 E C 1.973 178.665 176.600 0.153 0.000 0.984 39 E CA 1.264 57.767 56.400 0.172 0.000 0.806 39 E CB 0.058 29.845 29.700 0.145 0.000 0.750 39 E HN 0.521 nan 8.360 nan 0.000 0.458 40 E N 0.289 120.546 120.200 0.095 0.000 2.058 40 E HA -0.192 4.158 4.350 0.000 0.000 0.194 40 E C 2.058 178.678 176.600 0.032 0.000 0.997 40 E CA 1.291 57.726 56.400 0.059 0.000 0.801 40 E CB -0.167 29.559 29.700 0.044 0.000 0.746 40 E HN 0.278 nan 8.360 nan 0.000 0.450 41 A N 1.071 123.913 122.820 0.037 0.000 1.883 41 A HA -0.138 4.182 4.320 0.000 0.000 0.217 41 A C 2.456 180.027 177.584 -0.022 0.000 1.186 41 A CA 1.847 53.892 52.037 0.013 0.000 0.624 41 A CB -1.292 17.727 19.000 0.032 0.000 0.822 41 A HN 0.380 nan 8.150 nan 0.000 0.444 42 G N -0.609 108.203 108.800 0.020 0.000 2.418 42 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 42 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 42 G C 1.740 176.347 174.900 -0.488 0.000 1.158 42 G CA 1.519 46.584 45.100 -0.059 0.000 0.771 42 G HN 0.825 nan 8.290 nan 0.000 0.545 43 A N 0.638 123.296 122.820 -0.270 0.000 1.902 43 A HA 0.057 4.377 4.320 0.000 0.000 0.217 43 A C 2.407 179.849 177.584 -0.236 0.000 1.181 43 A CA 1.285 53.137 52.037 -0.308 0.000 0.623 43 A CB -0.333 18.659 19.000 -0.012 0.000 0.818 43 A HN 0.381 nan 8.150 nan 0.000 0.443 44 I N -0.797 119.690 120.570 -0.138 0.000 2.142 44 I HA -0.225 3.945 4.170 0.000 0.000 0.240 44 I C 2.421 178.471 176.117 -0.112 0.000 1.078 44 I CA 1.496 62.740 61.300 -0.093 0.000 1.343 44 I CB -0.199 37.770 38.000 -0.052 0.000 1.046 44 I HN 0.381 nan 8.210 nan 0.000 0.405 45 I N 0.352 120.841 120.570 -0.136 0.000 2.252 45 I HA -0.306 3.864 4.170 0.000 0.000 0.245 45 I C 2.738 178.782 176.117 -0.122 0.000 1.102 45 I CA 1.755 62.988 61.300 -0.112 0.000 1.385 45 I CB 0.016 37.955 38.000 -0.103 0.000 1.064 45 I HN 0.328 nan 8.210 nan 0.000 0.414 46 S N -0.913 114.642 115.700 -0.241 0.000 2.371 46 S HA -0.164 4.306 4.470 0.000 0.000 0.224 46 S C 1.924 176.472 174.600 -0.087 0.000 1.029 46 S CA 1.591 59.669 58.200 -0.203 0.000 0.978 46 S CB -0.959 61.964 63.200 -0.463 0.000 0.833 46 S HN 0.398 nan 8.310 nan 0.000 0.466 47 T N 2.228 116.708 114.554 -0.124 0.000 2.708 47 T HA -0.068 4.282 4.350 0.000 0.000 0.266 47 T C 1.920 176.601 174.700 -0.032 0.000 1.037 47 T CA 1.481 63.548 62.100 -0.055 0.000 1.146 47 T CB -0.379 68.457 68.868 -0.052 0.000 0.865 47 T HN 0.441 nan 8.240 nan 0.000 0.435 48 R N 0.080 120.560 120.500 -0.032 0.000 2.096 48 R HA -0.191 4.149 4.340 0.000 0.000 0.240 48 R C 2.438 178.733 176.300 -0.008 0.000 1.139 48 R CA 1.728 57.816 56.100 -0.020 0.000 0.952 48 R CB -0.493 29.797 30.300 -0.017 0.000 0.854 48 R HN 0.576 nan 8.270 nan 0.000 0.436 49 H N -0.282 118.746 119.070 -0.070 0.000 2.353 49 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 49 H C 1.864 177.162 175.328 -0.050 0.000 1.090 49 H CA 1.905 57.913 56.048 -0.066 0.000 1.327 49 H CB -0.071 29.642 29.762 -0.080 0.000 1.383 49 H HN 0.363 nan 8.280 nan 0.000 0.508 50 C N 1.278 120.527 119.300 -0.085 0.000 2.437 50 C HA -0.022 4.438 4.460 0.000 0.000 0.283 50 C C 2.035 176.953 174.990 -0.120 0.000 1.424 50 C CA 0.490 59.445 59.018 -0.105 0.000 1.782 50 C CB -0.941 26.807 27.740 0.012 0.000 1.833 50 C HN 0.593 nan 8.230 nan 0.000 0.532 51 N N 0.594 119.231 118.700 -0.105 0.000 2.236 51 N HA -0.016 4.724 4.740 0.000 0.000 0.196 51 N C 1.661 177.110 175.510 -0.101 0.000 1.114 51 N CA 0.660 53.660 53.050 -0.082 0.000 0.859 51 N CB 0.041 38.499 38.487 -0.048 0.000 0.982 51 N HN 0.639 nan 8.380 nan 0.000 0.493 52 S N 0.031 115.636 115.700 -0.158 0.000 2.474 52 S HA -0.008 4.462 4.470 0.000 0.000 0.235 52 S C 1.244 175.773 174.600 -0.118 0.000 0.997 52 S CA 0.754 58.872 58.200 -0.137 0.000 0.949 52 S CB 0.154 63.249 63.200 -0.175 0.000 0.766 52 S HN 0.068 nan 8.310 nan 0.000 0.517 53 Q N 1.004 120.728 119.800 -0.128 0.000 2.175 53 Q HA 0.300 4.640 4.340 0.000 0.000 0.225 53 Q C -0.493 175.469 176.000 -0.064 0.000 0.837 53 Q CA -0.207 55.542 55.803 -0.091 0.000 1.032 53 Q CB -0.015 28.663 28.738 -0.100 0.000 1.137 53 Q HN 0.493 nan 8.270 nan 0.000 0.483 54 N N 0.533 119.198 118.700 -0.059 0.000 2.710 54 N HA -0.183 4.557 4.740 0.000 0.000 0.249 54 N C 0.378 175.867 175.510 -0.034 0.000 1.059 54 N CA 1.213 54.239 53.050 -0.041 0.000 0.720 54 N CB -1.368 37.100 38.487 -0.032 0.000 0.983 54 N HN 0.454 nan 8.380 nan 0.000 0.544 55 G N -0.281 108.495 108.800 -0.040 0.000 2.570 55 G HA2 0.219 4.179 3.960 0.000 0.000 0.276 55 G HA3 0.219 4.179 3.960 0.000 0.000 0.276 55 G C -0.090 174.800 174.900 -0.018 0.000 1.346 55 G CA -0.423 44.661 45.100 -0.027 0.000 1.034 55 G HN 0.405 nan 8.290 nan 0.000 0.512 56 E N -0.030 120.166 120.200 -0.007 0.000 2.608 56 E HA -0.051 4.299 4.350 0.000 0.000 0.259 56 E C 0.223 176.821 176.600 -0.003 0.000 0.951 56 E CA -0.127 56.272 56.400 -0.001 0.000 0.945 56 E CB 0.398 30.102 29.700 0.007 0.000 0.916 56 E HN 0.128 nan 8.360 nan 0.000 0.477 57 R N 3.204 123.703 120.500 -0.002 0.000 2.484 57 R HA 0.074 4.414 4.340 0.000 0.000 0.293 57 R C -0.137 176.166 176.300 0.005 0.000 1.023 57 R CA 0.061 56.159 56.100 -0.003 0.000 1.037 57 R CB -0.561 29.738 30.300 -0.002 0.000 0.951 57 R HN 0.622 nan 8.270 nan 0.000 0.418 58 C N -0.735 118.568 119.300 0.005 0.000 3.291 58 C HA 0.796 5.256 4.460 0.000 0.000 0.316 58 C C -0.619 174.381 174.990 0.017 0.000 1.391 58 C CA -0.948 58.079 59.018 0.016 0.000 1.394 58 C CB 1.582 29.336 27.740 0.024 0.000 1.744 58 C HN 0.443 nan 8.230 nan 0.000 0.461 59 V N 1.427 121.359 119.914 0.031 0.000 2.709 59 V HA 0.765 4.885 4.120 0.000 0.000 0.308 59 V C 0.568 176.701 176.094 0.065 0.000 1.062 59 V CA -0.005 62.316 62.300 0.035 0.000 0.901 59 V CB 1.656 33.500 31.823 0.035 0.000 1.003 59 V HN 1.462 nan 8.190 nan 0.000 0.425 60 A N 3.297 126.157 122.820 0.067 0.000 2.409 60 A HA 0.791 5.111 4.320 0.000 0.000 0.262 60 A C 0.357 178.096 177.584 0.258 0.000 1.113 60 A CA 0.206 52.330 52.037 0.143 0.000 0.790 60 A CB 0.430 19.462 19.000 0.053 0.000 1.046 60 A HN 1.421 nan 8.150 nan 0.000 0.496 61 A N 2.400 125.393 122.820 0.289 0.000 2.317 61 A HA 0.584 4.904 4.320 0.000 0.000 0.327 61 A C -0.270 177.439 177.584 0.209 0.000 1.178 61 A CA -0.622 51.559 52.037 0.241 0.000 0.817 61 A CB 0.518 19.596 19.000 0.131 0.000 1.189 61 A HN 1.349 nan 8.150 nan 0.000 0.489 62 L N 2.951 124.200 121.223 0.043 0.000 2.500 62 L HA 0.397 4.737 4.340 0.000 0.000 0.272 62 L C 1.065 177.848 176.870 -0.144 0.000 1.149 62 L CA 1.075 55.707 54.840 -0.348 0.000 0.897 62 L CB 0.619 42.512 42.059 -0.278 0.000 1.178 62 L HN 0.797 nan 8.230 nan 0.000 0.473 63 A N 5.961 128.709 122.820 -0.121 0.000 2.014 63 A HA 0.275 4.595 4.320 0.000 0.000 0.210 63 A C 1.009 178.592 177.584 -0.003 0.000 1.188 63 A CA 0.222 52.252 52.037 -0.012 0.000 0.731 63 A CB 0.106 19.138 19.000 0.053 0.000 0.858 63 A HN 0.687 nan 8.150 nan 0.000 0.464 64 R N -0.996 119.516 120.500 0.019 0.000 2.594 64 R HA 0.522 4.862 4.340 0.000 0.000 0.265 64 R C -2.395 173.964 176.300 0.097 0.000 1.070 64 R CA -0.352 55.794 56.100 0.076 0.000 0.909 64 R CB 1.946 32.312 30.300 0.109 0.000 1.243 64 R HN 0.006 nan 8.270 nan 0.000 0.455 65 V N 3.976 123.934 119.914 0.073 0.000 2.409 65 V HA 0.330 4.450 4.120 0.000 0.000 0.291 65 V C -0.033 176.116 176.094 0.092 0.000 1.020 65 V CA -0.840 61.501 62.300 0.068 0.000 0.848 65 V CB 1.542 33.388 31.823 0.039 0.000 0.990 65 V HN 0.722 nan 8.190 nan 0.000 0.430 66 E N 3.106 123.373 120.200 0.112 0.000 2.369 66 E HA 0.209 4.559 4.350 0.000 0.000 0.255 66 E C 0.419 177.042 176.600 0.039 0.000 1.172 66 E CA -0.578 55.881 56.400 0.098 0.000 0.932 66 E CB 0.571 30.344 29.700 0.122 0.000 1.040 66 E HN 0.491 nan 8.360 nan 0.000 0.454 67 R N 1.040 121.556 120.500 0.027 0.000 2.583 67 R HA -0.019 4.321 4.340 0.000 0.000 0.274 67 R C -0.599 175.678 176.300 -0.038 0.000 0.998 67 R CA 0.688 56.790 56.100 0.003 0.000 1.081 67 R CB -0.011 30.291 30.300 0.003 0.000 0.940 67 R HN 0.468 nan 8.270 nan 0.000 0.413 68 T N 2.986 117.501 114.554 -0.065 0.000 2.933 68 T HA 0.334 4.684 4.350 0.000 0.000 0.305 68 T C -1.594 172.973 174.700 -0.222 0.000 1.092 68 T CA -0.796 61.194 62.100 -0.183 0.000 1.008 68 T CB 1.097 69.798 68.868 -0.278 0.000 1.102 68 T HN 0.570 nan 8.240 nan 0.000 0.469 69 D N 2.966 123.202 120.400 -0.273 0.000 2.278 69 D HA 0.361 5.001 4.640 0.000 0.000 0.245 69 D C -0.773 175.329 176.300 -0.329 0.000 1.052 69 D CA -0.158 53.733 54.000 -0.182 0.000 0.834 69 D CB 1.165 41.919 40.800 -0.078 0.000 1.194 69 D HN 0.420 nan 8.370 nan 0.000 0.481 70 F N 1.835 121.789 119.950 0.007 0.000 2.390 70 F HA 0.201 4.728 4.527 0.000 0.000 0.361 70 F C 1.587 177.393 175.800 0.010 0.000 1.124 70 F CA -0.530 57.476 58.000 0.010 0.000 1.149 70 F CB 0.885 39.895 39.000 0.015 0.000 1.160 70 F HN 0.198 nan 8.300 nan 0.000 0.501 71 L N 1.573 122.864 121.223 0.115 0.000 2.249 71 L HA 0.121 4.461 4.340 0.000 0.000 0.207 71 L C 0.577 177.493 176.870 0.077 0.000 1.090 71 L CA 0.310 55.191 54.840 0.068 0.000 0.802 71 L CB -0.276 41.799 42.059 0.027 0.000 0.947 71 L HN 0.618 nan 8.230 nan 0.000 0.453 72 S N -1.468 114.290 115.700 0.098 0.000 2.550 72 S HA 0.622 5.092 4.470 0.000 0.000 0.270 72 S C -2.878 171.771 174.600 0.082 0.000 1.145 72 S CA -1.215 57.029 58.200 0.073 0.000 0.852 72 S CB 1.748 64.980 63.200 0.054 0.000 1.119 72 S HN -0.175 nan 8.310 nan 0.000 0.465 73 P HA 0.404 nan 4.420 nan 0.000 0.276 73 P C -1.122 176.199 177.300 0.034 0.000 1.252 73 P CA -0.580 62.540 63.100 0.033 0.000 0.802 73 P CB 0.641 32.347 31.700 0.010 0.000 1.035 74 M N 0.822 120.433 119.600 0.020 0.000 2.395 74 M HA 0.405 4.885 4.480 0.000 0.000 0.307 74 M C -1.419 174.878 176.300 -0.006 0.000 1.091 74 M CA -0.470 54.842 55.300 0.021 0.000 0.919 74 M CB 1.456 34.078 32.600 0.037 0.000 1.662 74 M HN 0.346 nan 8.290 nan 0.000 0.440 75 C N 3.540 122.839 119.300 -0.002 0.000 2.470 75 C HA 0.572 5.032 4.460 0.000 0.000 0.341 75 C C 0.306 175.288 174.990 -0.013 0.000 1.190 75 C CA -1.068 57.941 59.018 -0.015 0.000 1.904 75 C CB 1.019 28.754 27.740 -0.009 0.000 2.354 75 C HN 0.838 nan 8.230 nan 0.000 0.509 76 I N 2.258 122.815 120.570 -0.023 0.000 2.845 76 I HA 0.280 4.450 4.170 0.000 0.000 0.296 76 I C 1.458 177.571 176.117 -0.006 0.000 1.216 76 I CA 2.070 63.361 61.300 -0.016 0.000 1.438 76 I CB -0.139 37.849 38.000 -0.020 0.000 1.342 76 I HN 1.108 nan 8.210 nan 0.000 0.577 77 G N 3.902 112.700 108.800 -0.003 0.000 2.234 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 77 G C 0.178 175.083 174.900 0.008 0.000 0.997 77 G CA -0.324 44.777 45.100 0.002 0.000 0.623 77 G HN 0.639 nan 8.290 nan 0.000 0.514 78 E N -0.061 120.146 120.200 0.013 0.000 2.374 78 E HA 0.486 4.836 4.350 0.000 0.000 0.260 78 E C -0.133 176.483 176.600 0.026 0.000 1.101 78 E CA -0.397 56.019 56.400 0.027 0.000 0.907 78 E CB 1.891 31.611 29.700 0.033 0.000 1.014 78 E HN 0.119 nan 8.360 nan 0.000 0.427 79 V N 1.766 121.709 119.914 0.047 0.000 2.370 79 V HA 0.320 4.440 4.120 0.000 0.000 0.279 79 V C -0.009 176.113 176.094 0.046 0.000 1.029 79 V CA -0.650 61.654 62.300 0.008 0.000 0.870 79 V CB 1.101 32.916 31.823 -0.013 0.000 0.984 79 V HN 0.716 nan 8.190 nan 0.000 0.451 80 A N 4.242 127.057 122.820 -0.008 0.000 2.362 80 A HA 0.592 4.912 4.320 0.000 0.000 0.276 80 A C -0.421 177.135 177.584 -0.047 0.000 1.153 80 A CA -0.180 51.880 52.037 0.038 0.000 0.813 80 A CB -0.258 18.763 19.000 0.034 0.000 1.081 80 A HN 0.936 nan 8.150 nan 0.000 0.507 81 H N 0.744 119.835 119.070 0.036 0.000 2.504 81 H HA 0.533 5.089 4.556 0.000 0.000 0.322 81 H C -0.703 174.652 175.328 0.045 0.000 1.055 81 H CA -0.264 55.803 56.048 0.032 0.000 1.231 81 H CB 1.610 31.388 29.762 0.026 0.000 1.417 81 H HN 0.340 nan 8.280 nan 0.000 0.472 82 V N 3.394 123.383 119.914 0.124 0.000 2.483 82 V HA 0.453 4.573 4.120 0.000 0.000 0.297 82 V C -0.548 175.599 176.094 0.088 0.000 1.027 82 V CA -0.757 61.604 62.300 0.102 0.000 0.855 82 V CB 1.426 33.292 31.823 0.072 0.000 0.995 82 V HN 0.918 nan 8.190 nan 0.000 0.424 83 S N 3.361 119.120 115.700 0.099 0.000 2.538 83 S HA 0.955 5.425 4.470 0.000 0.000 0.288 83 S C -0.522 174.128 174.600 0.082 0.000 1.108 83 S CA -0.491 57.752 58.200 0.071 0.000 0.971 83 S CB 2.239 65.467 63.200 0.046 0.000 1.041 83 S HN 1.279 nan 8.310 nan 0.000 0.483 84 A N 1.433 124.280 122.820 0.045 0.000 2.380 84 A HA 0.879 5.199 4.320 0.000 0.000 0.315 84 A C -0.633 176.955 177.584 0.007 0.000 1.101 84 A CA -0.689 51.369 52.037 0.035 0.000 0.771 84 A CB 1.586 20.592 19.000 0.009 0.000 1.287 84 A HN 0.938 nan 8.150 nan 0.000 0.436 85 E N 1.581 121.782 120.200 0.001 0.000 2.290 85 E HA 0.484 4.834 4.350 0.000 0.000 0.274 85 E C -1.541 175.019 176.600 -0.067 0.000 0.889 85 E CA -0.551 55.829 56.400 -0.033 0.000 0.760 85 E CB 1.403 31.096 29.700 -0.011 0.000 1.206 85 E HN 0.615 nan 8.360 nan 0.000 0.419 86 I N 4.024 124.523 120.570 -0.119 0.000 2.436 86 I HA 0.059 4.229 4.170 0.000 0.000 0.289 86 I C 1.308 177.338 176.117 -0.146 0.000 1.083 86 I CA 0.316 61.514 61.300 -0.170 0.000 1.372 86 I CB 1.014 38.841 38.000 -0.289 0.000 1.408 86 I HN 0.667 nan 8.210 nan 0.000 0.516 87 T N 2.601 117.100 114.554 -0.092 0.000 2.990 87 T HA 0.141 4.491 4.350 0.000 0.000 0.250 87 T C -0.115 174.704 174.700 0.198 0.000 1.041 87 T CA -0.013 62.098 62.100 0.019 0.000 1.010 87 T CB 0.138 69.014 68.868 0.013 0.000 1.003 87 T HN 0.441 nan 8.240 nan 0.000 0.499 88 Y N 1.700 121.964 120.300 -0.060 0.000 2.558 88 Y HA 0.477 5.027 4.550 -0.000 0.000 0.333 88 Y C -1.482 174.408 175.900 -0.017 0.000 1.125 88 Y CA -1.057 57.084 58.100 0.067 0.000 1.039 88 Y CB 1.900 40.404 38.460 0.072 0.000 1.331 88 Y HN 0.210 nan 8.280 nan 0.000 0.456 89 T N 0.977 115.181 114.554 -0.583 0.000 2.861 89 T HA 0.728 5.078 4.350 0.000 0.000 0.287 89 T C -0.367 173.928 174.700 -0.675 0.000 1.003 89 T CA -0.298 61.558 62.100 -0.406 0.000 0.977 89 T CB 1.371 70.107 68.868 -0.219 0.000 0.996 89 T HN 0.792 nan 8.240 nan 0.000 0.448 90 S N 2.413 117.928 115.700 -0.309 0.000 2.677 90 S HA 0.441 4.911 4.470 0.000 0.000 0.290 90 S C 1.350 175.835 174.600 -0.192 0.000 1.124 90 S CA -0.887 57.101 58.200 -0.353 0.000 1.017 90 S CB 1.133 64.017 63.200 -0.527 0.000 1.215 90 S HN 0.871 nan 8.310 nan 0.000 0.524 91 K N -0.186 120.108 120.400 -0.176 0.000 2.063 91 K HA -0.122 4.198 4.320 0.000 0.000 0.208 91 K C 0.865 177.207 176.600 -0.430 0.000 1.048 91 K CA 1.625 57.719 56.287 -0.321 0.000 0.928 91 K CB -0.233 32.023 32.500 -0.406 0.000 0.713 91 K HN 0.719 nan 8.250 nan 0.000 0.442 92 H N -1.341 117.775 119.070 0.076 0.000 2.916 92 H HA 0.187 4.743 4.556 0.000 0.000 0.262 92 H C -0.282 175.131 175.328 0.142 0.000 1.178 92 H CA 0.142 56.248 56.048 0.097 0.000 1.090 92 H CB 0.844 30.664 29.762 0.095 0.000 1.657 92 H HN 0.148 nan 8.280 nan 0.000 0.601 93 S N 0.133 115.981 115.700 0.247 0.000 2.618 93 S HA 0.630 5.100 4.470 0.000 0.000 0.277 93 S C -0.790 173.994 174.600 0.307 0.000 1.138 93 S CA -0.671 57.727 58.200 0.331 0.000 0.844 93 S CB 2.800 66.272 63.200 0.453 0.000 1.127 93 S HN -0.090 nan 8.310 nan 0.000 0.474 94 V N 1.639 121.761 119.914 0.347 0.000 2.483 94 V HA 0.521 4.641 4.120 0.000 0.000 0.297 94 V C -0.300 175.841 176.094 0.078 0.000 1.027 94 V CA -0.574 61.833 62.300 0.178 0.000 0.855 94 V CB 1.408 33.313 31.823 0.137 0.000 0.995 94 V HN 0.997 nan 8.190 nan 0.000 0.424 95 E N 3.570 123.627 120.200 -0.239 0.000 2.200 95 E HA 0.580 4.930 4.350 0.000 0.000 0.283 95 E C -1.499 174.903 176.600 -0.330 0.000 1.015 95 E CA -0.358 55.610 56.400 -0.720 0.000 0.819 95 E CB 1.746 30.754 29.700 -1.153 0.000 1.081 95 E HN 0.507 nan 8.360 nan 0.000 0.397 96 V N 4.925 124.689 119.914 -0.249 0.000 2.487 96 V HA 0.233 4.353 4.120 0.000 0.000 0.298 96 V C -0.384 175.648 176.094 -0.103 0.000 1.028 96 V CA -0.814 61.426 62.300 -0.100 0.000 0.860 96 V CB 1.658 33.502 31.823 0.034 0.000 0.991 96 V HN 0.715 nan 8.190 nan 0.000 0.427 97 Q N 2.872 122.631 119.800 -0.069 0.000 2.290 97 Q HA 0.668 5.008 4.340 0.000 0.000 0.259 97 Q C -1.165 174.842 176.000 0.010 0.000 0.941 97 Q CA -0.506 55.267 55.803 -0.049 0.000 0.912 97 Q CB 2.472 31.198 28.738 -0.018 0.000 1.244 97 Q HN 0.605 nan 8.270 nan 0.000 0.441 98 V N 3.151 123.046 119.914 -0.031 0.000 2.540 98 V HA 0.322 4.442 4.120 0.000 0.000 0.302 98 V C -0.497 175.566 176.094 -0.052 0.000 1.035 98 V CA -0.814 61.501 62.300 0.023 0.000 0.873 98 V CB 1.582 33.422 31.823 0.029 0.000 0.992 98 V HN 0.758 nan 8.190 nan 0.000 0.428 99 H N 2.770 121.840 119.070 0.000 0.000 2.457 99 H HA 0.617 5.173 4.556 0.000 0.000 0.335 99 H C -1.092 174.252 175.328 0.027 0.000 1.115 99 H CA -0.530 55.519 56.048 0.002 0.000 1.219 99 H CB 2.497 32.258 29.762 -0.002 0.000 1.471 99 H HN 0.400 nan 8.280 nan 0.000 0.491 100 V N 4.941 124.927 119.914 0.121 0.000 2.409 100 V HA 0.262 4.382 4.120 0.000 0.000 0.291 100 V C 0.046 176.212 176.094 0.121 0.000 1.020 100 V CA -0.583 61.791 62.300 0.123 0.000 0.848 100 V CB 1.877 33.770 31.823 0.116 0.000 0.990 100 V HN 0.691 nan 8.190 nan 0.000 0.430 101 M N 4.504 124.185 119.600 0.134 0.000 2.465 101 M HA 0.612 5.092 4.480 0.000 0.000 0.316 101 M C -0.071 176.315 176.300 0.143 0.000 1.121 101 M CA -0.323 55.038 55.300 0.101 0.000 0.934 101 M CB 2.170 34.787 32.600 0.028 0.000 1.692 101 M HN 0.760 nan 8.290 nan 0.000 0.444 102 S N 2.929 118.693 115.700 0.107 0.000 2.541 102 S HA 0.499 4.969 4.470 0.000 0.000 0.283 102 S C -0.796 173.865 174.600 0.102 0.000 1.196 102 S CA -0.708 57.564 58.200 0.119 0.000 1.062 102 S CB 1.572 64.821 63.200 0.081 0.000 1.009 102 S HN 0.806 nan 8.310 nan 0.000 0.502 103 E N 1.832 122.121 120.200 0.149 0.000 2.218 103 E HA 0.202 4.552 4.350 0.000 0.000 0.263 103 E C -1.371 175.282 176.600 0.089 0.000 0.879 103 E CA -0.625 55.840 56.400 0.109 0.000 0.762 103 E CB 1.061 30.871 29.700 0.183 0.000 1.166 103 E HN 0.706 nan 8.360 nan 0.000 0.415 104 N N 5.606 124.337 118.700 0.052 0.000 2.420 104 N HA 0.109 4.849 4.740 0.000 0.000 0.249 104 N C 0.926 176.458 175.510 0.037 0.000 1.033 104 N CA -0.171 52.902 53.050 0.039 0.000 0.944 104 N CB 0.668 39.170 38.487 0.025 0.000 1.113 104 N HN 0.656 nan 8.380 nan 0.000 0.502 105 I N 1.241 121.834 120.570 0.040 0.000 3.564 105 I HA -0.002 4.168 4.170 0.000 0.000 0.294 105 I C 0.864 176.995 176.117 0.023 0.000 1.289 105 I CA 0.210 61.532 61.300 0.036 0.000 1.325 105 I CB 0.118 38.142 38.000 0.040 0.000 1.039 105 I HN 0.329 nan 8.210 nan 0.000 0.474 106 L N 1.167 122.401 121.223 0.018 0.000 2.145 106 L HA 0.002 4.342 4.340 0.000 0.000 0.201 106 L C 2.765 179.642 176.870 0.011 0.000 1.075 106 L CA 1.607 56.454 54.840 0.013 0.000 0.773 106 L CB -0.825 41.241 42.059 0.010 0.000 0.936 106 L HN 0.411 nan 8.230 nan 0.000 0.451 107 T N -3.975 110.586 114.554 0.012 0.000 3.040 107 T HA 0.223 4.573 4.350 0.000 0.000 0.252 107 T C 1.520 176.225 174.700 0.008 0.000 1.064 107 T CA 0.709 62.814 62.100 0.009 0.000 1.110 107 T CB 0.718 69.591 68.868 0.008 0.000 0.921 107 T HN 0.451 nan 8.240 nan 0.000 0.480 108 G N 1.008 109.815 108.800 0.011 0.000 2.175 108 G HA2 -0.228 3.732 3.960 0.000 0.000 0.244 108 G HA3 -0.228 3.732 3.960 0.000 0.000 0.244 108 G C 0.223 175.124 174.900 0.003 0.000 0.982 108 G CA 0.128 45.233 45.100 0.008 0.000 0.641 108 G HN 0.735 nan 8.290 nan 0.000 0.527 109 T N 1.915 116.472 114.554 0.006 0.000 2.888 109 T HA 0.465 4.815 4.350 0.000 0.000 0.301 109 T C 0.322 175.024 174.700 0.003 0.000 1.001 109 T CA 0.496 62.598 62.100 0.004 0.000 1.147 109 T CB 1.005 69.877 68.868 0.007 0.000 0.931 109 T HN 0.415 nan 8.240 nan 0.000 0.541 110 K N 3.046 123.441 120.400 -0.009 0.000 2.270 110 K HA 0.579 4.899 4.320 0.000 0.000 0.255 110 K C -0.442 176.155 176.600 -0.005 0.000 0.936 110 K CA -0.888 55.389 56.287 -0.017 0.000 0.809 110 K CB 2.056 34.521 32.500 -0.058 0.000 1.131 110 K HN 0.403 nan 8.250 nan 0.000 0.427 111 K N 1.805 122.210 120.400 0.009 0.000 2.464 111 K HA 0.321 4.641 4.320 0.000 0.000 0.253 111 K C -1.383 175.236 176.600 0.032 0.000 0.933 111 K CA -1.098 55.201 56.287 0.020 0.000 0.801 111 K CB 1.983 34.500 32.500 0.029 0.000 1.271 111 K HN 0.270 nan 8.250 nan 0.000 0.430 112 L N 2.654 123.897 121.223 0.033 0.000 2.369 112 L HA 0.141 4.481 4.340 0.000 0.000 0.279 112 L C 0.676 177.577 176.870 0.051 0.000 1.108 112 L CA 0.890 55.757 54.840 0.046 0.000 0.852 112 L CB 0.794 42.879 42.059 0.043 0.000 1.169 112 L HN 0.715 nan 8.230 nan 0.000 0.452 113 T N 3.899 118.495 114.554 0.070 0.000 2.770 113 T HA 0.077 4.427 4.350 0.000 0.000 0.258 113 T C 0.425 175.158 174.700 0.056 0.000 1.039 113 T CA 1.158 63.320 62.100 0.104 0.000 1.143 113 T CB -0.236 68.722 68.868 0.150 0.000 0.866 113 T HN 0.824 nan 8.240 nan 0.000 0.428 114 N N 0.027 118.713 118.700 -0.024 0.000 3.322 114 N HA 0.177 4.917 4.740 0.000 0.000 0.233 114 N C -2.286 173.109 175.510 -0.192 0.000 1.399 114 N CA -0.776 52.161 53.050 -0.188 0.000 0.894 114 N CB 1.661 39.835 38.487 -0.522 0.000 1.440 114 N HN 0.066 nan 8.380 nan 0.000 0.503 115 K N 0.368 120.606 120.400 -0.270 0.000 2.345 115 K HA 0.798 5.118 4.320 0.000 0.000 0.255 115 K C -1.037 175.391 176.600 -0.286 0.000 0.934 115 K CA -0.697 55.376 56.287 -0.357 0.000 0.801 115 K CB 2.195 34.451 32.500 -0.405 0.000 1.137 115 K HN 0.727 nan 8.250 nan 0.000 0.424 116 A N 1.782 124.460 122.820 -0.238 0.000 2.413 116 A HA 0.747 5.066 4.320 0.000 0.000 0.307 116 A C -0.842 176.671 177.584 -0.119 0.000 1.087 116 A CA -0.644 51.299 52.037 -0.156 0.000 0.750 116 A CB 1.666 20.604 19.000 -0.103 0.000 1.296 116 A HN 0.537 nan 8.150 nan 0.000 0.423 117 T N 1.726 116.231 114.554 -0.081 0.000 2.824 117 T HA 0.626 4.976 4.350 0.000 0.000 0.282 117 T C -0.690 173.970 174.700 -0.067 0.000 0.993 117 T CA -0.147 61.897 62.100 -0.093 0.000 0.967 117 T CB 0.641 69.456 68.868 -0.088 0.000 0.960 117 T HN 0.480 nan 8.240 nan 0.000 0.441 118 L N 1.957 123.108 121.223 -0.120 0.000 2.370 118 L HA 0.687 5.027 4.340 0.000 0.000 0.266 118 L C -1.342 175.405 176.870 -0.204 0.000 1.002 118 L CA -1.015 53.777 54.840 -0.080 0.000 0.818 118 L CB 2.222 44.289 42.059 0.012 0.000 1.325 118 L HN 0.621 nan 8.230 nan 0.000 0.418 119 W N 0.904 122.154 121.300 -0.083 0.000 2.532 119 W HA 0.570 5.230 4.660 -0.000 0.000 0.321 119 W C -0.846 175.574 176.519 -0.165 0.000 1.037 119 W CA -0.232 57.112 57.345 -0.002 0.000 1.220 119 W CB 1.198 30.683 29.460 0.042 0.000 1.361 119 W HN 0.189 nan 8.180 nan 0.000 0.468 120 Y N 1.614 122.072 120.300 0.263 0.000 2.487 120 Y HA 0.696 5.246 4.550 -0.000 0.000 0.337 120 Y C -0.095 175.928 175.900 0.205 0.000 1.076 120 Y CA -1.260 56.951 58.100 0.186 0.000 1.115 120 Y CB 1.746 40.273 38.460 0.112 0.000 1.235 120 Y HN -0.034 nan 8.280 nan 0.000 0.468 121 V N 4.331 124.433 119.914 0.314 0.000 2.531 121 V HA 0.396 4.516 4.120 0.000 0.000 0.301 121 V C -2.466 173.746 176.094 0.197 0.000 1.034 121 V CA -2.205 60.237 62.300 0.237 0.000 0.865 121 V CB 1.949 33.877 31.823 0.177 0.000 0.995 121 V HN 0.545 nan 8.190 nan 0.000 0.424 122 P HA 0.383 nan 4.420 nan 0.000 0.281 122 P C -1.186 176.171 177.300 0.096 0.000 1.252 122 P CA -0.140 63.034 63.100 0.123 0.000 0.778 122 P CB 1.116 32.877 31.700 0.102 0.000 0.895 123 L N 1.821 123.090 121.223 0.077 0.000 2.341 123 L HA 0.358 4.698 4.340 0.000 0.000 0.278 123 L C 0.960 177.855 176.870 0.042 0.000 1.005 123 L CA -0.978 53.896 54.840 0.056 0.000 0.818 123 L CB 1.856 43.947 42.059 0.053 0.000 1.259 123 L HN 0.346 nan 8.230 nan 0.000 0.418 124 S N 1.947 117.667 115.700 0.033 0.000 2.558 124 S HA 0.080 4.550 4.470 0.000 0.000 0.293 124 S C 1.239 175.852 174.600 0.022 0.000 1.292 124 S CA -0.287 57.928 58.200 0.025 0.000 1.063 124 S CB 0.427 63.639 63.200 0.020 0.000 0.831 124 S HN 0.610 nan 8.310 nan 0.000 0.499 125 L N 4.264 125.498 121.223 0.018 0.000 2.141 125 L HA -0.096 4.244 4.340 0.000 0.000 0.209 125 L C 2.426 179.304 176.870 0.013 0.000 1.094 125 L CA 1.656 56.505 54.840 0.015 0.000 0.763 125 L CB -0.350 41.715 42.059 0.011 0.000 0.908 125 L HN 0.817 nan 8.230 nan 0.000 0.437 126 K N -1.373 119.034 120.400 0.011 0.000 2.356 126 K HA -0.009 4.311 4.320 0.000 0.000 0.195 126 K C 0.558 177.164 176.600 0.010 0.000 1.037 126 K CA 0.346 56.639 56.287 0.009 0.000 1.014 126 K CB 0.169 32.673 32.500 0.008 0.000 0.815 126 K HN 0.034 nan 8.250 nan 0.000 0.507 127 N N 0.828 119.535 118.700 0.012 0.000 2.607 127 N HA 0.086 4.826 4.740 0.000 0.000 0.271 127 N C 0.195 175.713 175.510 0.014 0.000 1.142 127 N CA -0.466 52.591 53.050 0.011 0.000 0.810 127 N CB 1.880 40.373 38.487 0.009 0.000 1.306 127 N HN -0.102 nan 8.380 nan 0.000 0.536 128 V N 1.508 121.431 119.914 0.014 0.000 2.720 128 V HA -0.119 4.001 4.120 0.000 0.000 0.256 128 V C 1.142 177.246 176.094 0.016 0.000 1.082 128 V CA 1.453 63.764 62.300 0.018 0.000 1.101 128 V CB -0.205 31.629 31.823 0.018 0.000 0.693 128 V HN 0.601 nan 8.190 nan 0.000 0.479 129 D N -0.228 120.178 120.400 0.010 0.000 2.340 129 D HA 0.023 4.663 4.640 0.000 0.000 0.220 129 D C 1.072 177.373 176.300 0.001 0.000 1.039 129 D CA 0.275 54.278 54.000 0.005 0.000 0.866 129 D CB 0.204 41.005 40.800 0.002 0.000 0.913 129 D HN 0.394 nan 8.370 nan 0.000 0.523 130 K N 1.701 122.105 120.400 0.006 0.000 2.284 130 K HA 0.229 4.549 4.320 0.000 0.000 0.287 130 K C -0.618 175.989 176.600 0.010 0.000 1.081 130 K CA -0.288 56.001 56.287 0.004 0.000 0.910 130 K CB 0.989 33.495 32.500 0.010 0.000 1.088 130 K HN -0.284 nan 8.250 nan 0.000 0.478 131 V N 6.682 126.590 119.914 -0.010 0.000 2.488 131 V HA 0.149 4.269 4.120 0.000 0.000 0.277 131 V C 0.461 176.581 176.094 0.045 0.000 1.046 131 V CA -0.415 61.885 62.300 -0.000 0.000 0.986 131 V CB 0.711 32.484 31.823 -0.084 0.000 0.989 131 V HN 0.697 nan 8.190 nan 0.000 0.475 132 L N 4.015 125.301 121.223 0.106 0.000 2.387 132 L HA 0.497 4.837 4.340 0.000 0.000 0.266 132 L C 0.559 177.577 176.870 0.247 0.000 1.059 132 L CA -0.682 54.241 54.840 0.138 0.000 0.801 132 L CB 1.040 43.147 42.059 0.080 0.000 1.223 132 L HN 0.585 nan 8.230 nan 0.000 0.456 133 E N 0.385 120.692 120.200 0.178 0.000 2.354 133 E HA 0.216 4.566 4.350 0.000 0.000 0.269 133 E C -1.034 175.582 176.600 0.027 0.000 1.036 133 E CA -0.454 55.988 56.400 0.071 0.000 0.876 133 E CB 1.642 31.338 29.700 -0.006 0.000 1.009 133 E HN 0.177 nan 8.360 nan 0.000 0.416 134 V N 5.215 125.129 119.914 -0.000 0.000 2.407 134 V HA 0.182 4.302 4.120 0.000 0.000 0.278 134 V C -2.055 174.032 176.094 -0.011 0.000 1.037 134 V CA -1.902 60.412 62.300 0.024 0.000 0.900 134 V CB 0.970 32.846 31.823 0.088 0.000 0.983 134 V HN 0.599 nan 8.190 nan 0.000 0.459 135 P HA 0.178 nan 4.420 nan 0.000 0.267 135 P C -2.590 174.747 177.300 0.062 0.000 1.200 135 P CA -0.872 62.175 63.100 -0.089 0.000 0.772 135 P CB -0.155 31.376 31.700 -0.282 0.000 0.855 136 P HA 0.097 nan 4.420 nan 0.000 0.269 136 P C -0.272 177.052 177.300 0.041 0.000 1.215 136 P CA 0.150 63.257 63.100 0.012 0.000 0.780 136 P CB 0.224 31.920 31.700 -0.007 0.000 0.898 137 I N -1.031 119.468 120.570 -0.119 0.000 2.822 137 I HA 0.624 4.794 4.170 0.000 0.000 0.312 137 I C -0.443 175.486 176.117 -0.314 0.000 1.011 137 I CA -1.318 59.827 61.300 -0.259 0.000 1.105 137 I CB 1.853 39.536 38.000 -0.527 0.000 1.291 137 I HN 0.024 nan 8.210 nan 0.000 0.474 138 V N 4.795 124.545 119.914 -0.273 0.000 2.394 138 V HA 0.408 4.528 4.120 0.000 0.000 0.282 138 V C -0.971 174.960 176.094 -0.272 0.000 1.031 138 V CA -0.265 61.932 62.300 -0.172 0.000 0.881 138 V CB 0.916 32.702 31.823 -0.061 0.000 0.982 138 V HN 0.600 nan 8.190 nan 0.000 0.451 139 Y N 6.010 126.299 120.300 -0.018 0.000 2.308 139 Y HA 0.338 4.888 4.550 -0.000 0.000 0.329 139 Y C 0.814 176.711 175.900 -0.004 0.000 1.111 139 Y CA -0.555 57.540 58.100 -0.009 0.000 1.179 139 Y CB 1.442 39.907 38.460 0.008 0.000 1.201 139 Y HN 0.524 nan 8.280 nan 0.000 0.483 140 L N 2.407 123.702 121.223 0.119 0.000 2.141 140 L HA 0.001 4.341 4.340 0.000 0.000 0.209 140 L C 0.521 177.441 176.870 0.084 0.000 1.094 140 L CA 1.355 56.238 54.840 0.072 0.000 0.763 140 L CB -0.395 41.688 42.059 0.041 0.000 0.908 140 L HN 0.528 nan 8.230 nan 0.000 0.437 141 R N -1.460 119.110 120.500 0.116 0.000 2.574 141 R HA 0.190 4.530 4.340 0.000 0.000 0.288 141 R C 0.390 176.729 176.300 0.066 0.000 1.004 141 R CA -0.349 55.797 56.100 0.076 0.000 0.895 141 R CB 1.559 31.892 30.300 0.056 0.000 1.191 141 R HN -0.062 nan 8.270 nan 0.000 0.444 142 Q N 2.283 122.099 119.800 0.027 0.000 2.181 142 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 142 Q C 1.504 177.477 176.000 -0.044 0.000 0.980 142 Q CA 2.230 58.021 55.803 -0.021 0.000 0.862 142 Q CB 0.273 29.003 28.738 -0.013 0.000 0.905 142 Q HN 0.706 nan 8.270 nan 0.000 0.429 143 E N -0.275 119.917 120.200 -0.012 0.000 2.204 143 E HA -0.275 4.075 4.350 0.000 0.000 0.195 143 E C 1.766 178.359 176.600 -0.012 0.000 0.990 143 E CA 1.312 57.705 56.400 -0.012 0.000 0.821 143 E CB -0.176 29.526 29.700 0.003 0.000 0.750 143 E HN 0.523 nan 8.360 nan 0.000 0.477 144 Q N 0.420 120.227 119.800 0.013 0.000 2.079 144 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 144 Q C 2.273 178.258 176.000 -0.024 0.000 0.974 144 Q CA 1.387 57.227 55.803 0.061 0.000 0.840 144 Q CB -0.083 28.765 28.738 0.183 0.000 0.898 144 Q HN 0.299 nan 8.270 nan 0.000 0.430 145 E N 1.381 121.396 120.200 -0.307 0.000 2.077 145 E HA -0.217 4.133 4.350 0.000 0.000 0.193 145 E C 1.567 178.062 176.600 -0.174 0.000 0.989 145 E CA 1.253 57.291 56.400 -0.604 0.000 0.800 145 E CB 0.182 29.338 29.700 -0.905 0.000 0.746 145 E HN 0.415 nan 8.360 nan 0.000 0.452 146 E N 0.287 120.414 120.200 -0.121 0.000 2.047 146 E HA -0.164 4.186 4.350 0.000 0.000 0.191 146 E C 2.175 178.739 176.600 -0.060 0.000 0.987 146 E CA 1.033 57.394 56.400 -0.065 0.000 0.799 146 E CB -0.078 29.595 29.700 -0.044 0.000 0.752 146 E HN 0.330 nan 8.360 nan 0.000 0.449 147 E N 0.305 120.478 120.200 -0.045 0.000 2.051 147 E HA -0.159 4.191 4.350 0.000 0.000 0.192 147 E C 2.212 178.773 176.600 -0.065 0.000 0.991 147 E CA 1.014 57.394 56.400 -0.032 0.000 0.799 147 E CB -0.254 29.444 29.700 -0.003 0.000 0.748 147 E HN 0.324 nan 8.360 nan 0.000 0.449 148 G N 1.087 109.837 108.800 -0.083 0.000 2.440 148 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 148 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 148 G C 1.527 175.987 174.900 -0.732 0.000 1.154 148 G CA 0.708 45.667 45.100 -0.234 0.000 0.767 148 G HN 0.091 nan 8.290 nan 0.000 0.552 149 R N 0.520 120.652 120.500 -0.614 0.000 2.081 149 R HA -0.053 4.287 4.340 0.000 0.000 0.235 149 R C 2.535 178.758 176.300 -0.129 0.000 1.131 149 R CA 1.579 57.437 56.100 -0.403 0.000 0.960 149 R CB -0.224 30.049 30.300 -0.045 0.000 0.856 149 R HN 0.299 nan 8.270 nan 0.000 0.436 150 K N -0.251 120.094 120.400 -0.093 0.000 2.097 150 K HA -0.116 4.204 4.320 0.000 0.000 0.205 150 K C 2.271 178.859 176.600 -0.021 0.000 1.050 150 K CA 1.328 57.591 56.287 -0.041 0.000 0.938 150 K CB -0.056 32.426 32.500 -0.030 0.000 0.718 150 K HN 0.193 nan 8.250 nan 0.000 0.442 151 R N -0.238 120.265 120.500 0.005 0.000 2.073 151 R HA -0.167 4.173 4.340 0.000 0.000 0.234 151 R C 2.327 178.728 176.300 0.169 0.000 1.134 151 R CA 1.544 57.710 56.100 0.110 0.000 0.952 151 R CB -0.543 29.865 30.300 0.181 0.000 0.850 151 R HN 0.250 nan 8.270 nan 0.000 0.433 152 Y N 2.442 122.753 120.300 0.019 0.000 2.114 152 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 152 Y C 1.922 177.724 175.900 -0.163 0.000 1.165 152 Y CA 1.661 59.703 58.100 -0.097 0.000 1.148 152 Y CB -0.276 38.138 38.460 -0.077 0.000 0.972 152 Y HN 0.073 nan 8.280 nan 0.000 0.504 153 E N -0.035 120.043 120.200 -0.203 0.000 2.058 153 E HA -0.240 4.110 4.350 0.000 0.000 0.194 153 E C 2.412 178.876 176.600 -0.226 0.000 0.997 153 E CA 1.056 57.299 56.400 -0.263 0.000 0.801 153 E CB -0.421 29.213 29.700 -0.109 0.000 0.746 153 E HN 0.584 nan 8.360 nan 0.000 0.450 154 A N 1.766 124.502 122.820 -0.140 0.000 1.883 154 A HA -0.305 4.015 4.320 0.000 0.000 0.217 154 A C 2.191 179.684 177.584 -0.152 0.000 1.186 154 A CA 2.251 54.223 52.037 -0.108 0.000 0.624 154 A CB -0.657 18.315 19.000 -0.047 0.000 0.822 154 A HN 0.313 nan 8.150 nan 0.000 0.444 155 Q N -0.605 119.067 119.800 -0.213 0.000 2.123 155 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 155 Q C 1.791 177.593 176.000 -0.331 0.000 0.966 155 Q CA 1.449 57.083 55.803 -0.282 0.000 0.845 155 Q CB -0.242 28.250 28.738 -0.410 0.000 0.907 155 Q HN 0.435 nan 8.270 nan 0.000 0.439 156 K N 0.388 120.527 120.400 -0.435 0.000 2.026 156 K HA -0.088 4.232 4.320 0.000 0.000 0.208 156 K C 1.946 178.396 176.600 -0.250 0.000 1.048 156 K CA 1.101 57.146 56.287 -0.403 0.000 0.929 156 K CB -0.350 31.798 32.500 -0.586 0.000 0.713 156 K HN 0.218 nan 8.250 nan 0.000 0.439 157 L N 1.602 122.695 121.223 -0.216 0.000 2.046 157 L HA -0.132 4.208 4.340 0.000 0.000 0.208 157 L C 2.428 179.229 176.870 -0.116 0.000 1.077 157 L CA 1.592 56.346 54.840 -0.142 0.000 0.747 157 L CB -0.720 41.268 42.059 -0.118 0.000 0.896 157 L HN 0.291 nan 8.230 nan 0.000 0.432 158 E N -0.240 119.887 120.200 -0.122 0.000 2.077 158 E HA -0.215 4.135 4.350 0.000 0.000 0.193 158 E C 2.299 178.843 176.600 -0.092 0.000 0.989 158 E CA 1.012 57.355 56.400 -0.095 0.000 0.800 158 E CB 0.089 29.735 29.700 -0.090 0.000 0.746 158 E HN 0.418 nan 8.360 nan 0.000 0.452 159 R N -0.368 120.062 120.500 -0.117 0.000 2.189 159 R HA 0.022 4.362 4.340 0.000 0.000 0.218 159 R C 2.011 178.261 176.300 -0.084 0.000 1.074 159 R CA 0.549 56.588 56.100 -0.102 0.000 0.991 159 R CB -0.050 30.174 30.300 -0.126 0.000 0.883 159 R HN 0.234 nan 8.270 nan 0.000 0.457 160 M N 1.475 121.021 119.600 -0.090 0.000 2.748 160 M HA -0.033 4.447 4.480 0.000 0.000 0.241 160 M C -0.363 175.904 176.300 -0.055 0.000 1.080 160 M CA 0.925 56.183 55.300 -0.071 0.000 1.068 160 M CB -0.788 31.767 32.600 -0.075 0.000 1.536 160 M HN 0.087 nan 8.290 nan 0.000 0.540 161 E N 0.000 120.167 120.200 -0.055 0.000 2.725 161 E HA 0.000 4.350 4.350 0.000 0.000 0.291 161 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 161 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440