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 2bvu_1_A DATA FIRST_RESID 4 DATA SEQUENCE VPPGDINTQP SQKIVFNAPY DDKHTYHIKI TNAGGRRIGW AIKTTNMRRL DATA SEQUENCE SVDPPCGVLD PKEKVLMAVS CDTFNAATER LNNDRITIEW TNTPDGAAKQ DATA SEQUENCE FRREWFQGDG MVRRKNLPIE YNL 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.079 176.094 -0.024 0.000 1.182 4 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 4 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 5 P HA 0.543 nan 4.420 nan 0.000 0.275 5 P C -2.833 174.462 177.300 -0.008 0.000 1.228 5 P CA -1.376 61.704 63.100 -0.034 0.000 0.786 5 P CB -0.681 30.999 31.700 -0.033 0.000 0.927 6 P HA 0.138 nan 4.420 nan 0.000 0.268 6 P C 0.661 178.055 177.300 0.156 0.000 1.205 6 P CA 0.199 63.343 63.100 0.075 0.000 0.771 6 P CB 0.364 32.058 31.700 -0.011 0.000 0.858 7 G N 1.533 110.457 108.800 0.206 0.000 2.683 7 G HA2 0.101 4.061 3.960 0.001 0.000 0.260 7 G HA3 0.101 4.061 3.960 0.001 0.000 0.260 7 G C -0.292 174.822 174.900 0.357 0.000 1.238 7 G CA -0.157 45.063 45.100 0.200 0.000 0.934 7 G HN 0.410 nan 8.290 nan 0.000 0.534 8 D N -1.227 119.304 120.400 0.219 0.000 2.432 8 D HA 0.444 5.084 4.640 0.001 0.000 0.258 8 D C 0.565 176.817 176.300 -0.080 0.000 1.146 8 D CA -0.401 53.731 54.000 0.221 0.000 1.015 8 D CB 1.266 42.149 40.800 0.139 0.000 1.107 8 D HN 0.366 nan 8.370 nan 0.000 0.529 9 I N -1.372 119.001 120.570 -0.329 0.000 2.797 9 I HA 0.537 4.707 4.170 0.001 0.000 0.307 9 I C -0.520 175.440 176.117 -0.262 0.000 1.033 9 I CA -0.982 60.036 61.300 -0.469 0.000 1.071 9 I CB 1.877 39.346 38.000 -0.885 0.000 1.255 9 I HN 0.022 nan 8.210 nan 0.000 0.445 10 N N 2.214 120.782 118.700 -0.220 0.000 2.405 10 N HA 0.503 5.244 4.740 0.001 0.000 0.299 10 N C -0.786 174.618 175.510 -0.177 0.000 1.075 10 N CA -0.268 52.691 53.050 -0.152 0.000 0.884 10 N CB 2.206 40.631 38.487 -0.104 0.000 1.194 10 N HN 0.856 nan 8.380 nan 0.000 0.491 11 T N -1.454 113.019 114.554 -0.135 0.000 2.893 11 T HA 0.528 4.878 4.350 0.001 0.000 0.291 11 T C -0.571 174.081 174.700 -0.081 0.000 1.028 11 T CA -0.846 61.178 62.100 -0.126 0.000 0.995 11 T CB 1.881 70.675 68.868 -0.123 0.000 1.051 11 T HN 0.304 nan 8.240 nan 0.000 0.470 12 Q N 2.328 122.088 119.800 -0.067 0.000 2.310 12 Q HA 0.450 4.791 4.340 0.001 0.000 0.270 12 Q C -2.567 173.422 176.000 -0.018 0.000 1.025 12 Q CA -2.207 53.573 55.803 -0.038 0.000 0.772 12 Q CB 2.547 31.267 28.738 -0.029 0.000 1.253 12 Q HN 0.534 nan 8.270 nan 0.000 0.450 13 P HA -0.029 nan 4.420 nan 0.000 0.273 13 P C 0.286 177.560 177.300 -0.044 0.000 1.250 13 P CA -0.073 63.009 63.100 -0.029 0.000 0.793 13 P CB 1.083 32.762 31.700 -0.035 0.000 1.011 14 S N 0.376 116.051 115.700 -0.042 0.000 2.404 14 S HA -0.139 4.331 4.470 0.001 0.000 0.223 14 S C 1.626 176.202 174.600 -0.039 0.000 1.040 14 S CA 1.042 59.218 58.200 -0.041 0.000 0.957 14 S CB -0.690 62.490 63.200 -0.033 0.000 0.826 14 S HN 0.651 nan 8.310 nan 0.000 0.491 15 Q N 0.831 120.604 119.800 -0.045 0.000 2.322 15 Q HA 0.412 4.753 4.340 0.001 0.000 0.250 15 Q C 0.205 176.166 176.000 -0.065 0.000 0.853 15 Q CA -0.357 55.419 55.803 -0.044 0.000 0.951 15 Q CB 0.145 28.860 28.738 -0.038 0.000 1.114 15 Q HN 0.675 nan 8.270 nan 0.000 0.523 16 K N -0.713 119.635 120.400 -0.087 0.000 2.711 16 K HA 0.488 4.808 4.320 0.001 0.000 0.294 16 K C -2.031 174.468 176.600 -0.169 0.000 1.037 16 K CA -0.959 55.248 56.287 -0.134 0.000 0.858 16 K CB 0.990 33.406 32.500 -0.140 0.000 1.521 16 K HN 0.030 nan 8.250 nan 0.000 0.386 17 I N 1.236 121.642 120.570 -0.274 0.000 2.499 17 I HA 0.429 4.599 4.170 0.001 0.000 0.288 17 I C -1.811 173.954 176.117 -0.588 0.000 1.048 17 I CA -0.624 60.458 61.300 -0.363 0.000 1.062 17 I CB 2.202 39.983 38.000 -0.363 0.000 1.238 17 I HN 0.500 nan 8.210 nan 0.000 0.426 18 V N 7.469 127.097 119.914 -0.477 0.000 2.495 18 V HA 0.536 4.656 4.120 0.001 0.000 0.298 18 V C -0.816 175.052 176.094 -0.377 0.000 1.031 18 V CA -0.556 61.489 62.300 -0.424 0.000 0.871 18 V CB 1.387 33.105 31.823 -0.175 0.000 0.988 18 V HN 0.440 nan 8.190 nan 0.000 0.432 19 F N 2.595 122.360 119.950 -0.309 0.000 2.469 19 F HA 0.542 5.070 4.527 0.000 0.000 0.332 19 F C 0.480 176.404 175.800 0.207 0.000 1.103 19 F CA -1.579 56.295 58.000 -0.210 0.000 0.979 19 F CB 1.616 40.657 39.000 0.068 0.000 1.137 19 F HN 0.417 nan 8.300 nan 0.000 0.463 20 N N 1.560 120.502 118.700 0.402 0.000 2.430 20 N HA 0.512 5.253 4.740 0.001 0.000 0.292 20 N C -0.235 175.106 175.510 -0.282 0.000 1.051 20 N CA -0.396 52.727 53.050 0.122 0.000 0.917 20 N CB 2.163 40.679 38.487 0.048 0.000 1.164 20 N HN 0.699 nan 8.380 nan 0.000 0.484 21 A N 3.159 125.685 122.820 -0.491 0.000 2.492 21 A HA 0.216 4.537 4.320 0.001 0.000 0.236 21 A C -1.822 175.518 177.584 -0.406 0.000 1.078 21 A CA -0.538 50.975 52.037 -0.873 0.000 0.773 21 A CB -0.526 18.253 19.000 -0.368 0.000 1.023 21 A HN 0.478 nan 8.150 nan 0.000 0.504 22 P HA 0.242 nan 4.420 nan 0.000 0.278 22 P C -1.033 176.050 177.300 -0.362 0.000 1.238 22 P CA 0.075 62.985 63.100 -0.316 0.000 0.794 22 P CB 0.383 32.018 31.700 -0.108 0.000 0.955 23 Y N 0.659 120.929 120.300 -0.050 0.000 2.625 23 Y HA 0.069 4.619 4.550 0.000 0.000 0.285 23 Y C 1.326 177.118 175.900 -0.181 0.000 1.168 23 Y CA -0.188 57.820 58.100 -0.152 0.000 1.250 23 Y CB -0.471 37.587 38.460 -0.671 0.000 1.130 23 Y HN 0.325 nan 8.280 nan 0.000 0.526 24 D N -2.217 118.168 120.400 -0.025 0.000 2.339 24 D HA 0.024 4.664 4.640 0.001 0.000 0.217 24 D C 0.091 176.358 176.300 -0.056 0.000 1.050 24 D CA 0.416 54.392 54.000 -0.041 0.000 0.856 24 D CB 0.390 41.165 40.800 -0.043 0.000 0.922 24 D HN 0.088 nan 8.370 nan 0.000 0.518 25 D N -0.087 120.254 120.400 -0.099 0.000 2.552 25 D HA 0.233 4.873 4.640 0.001 0.000 0.239 25 D C -1.113 175.010 176.300 -0.295 0.000 1.139 25 D CA -0.759 53.120 54.000 -0.202 0.000 0.914 25 D CB 2.148 42.784 40.800 -0.273 0.000 1.461 25 D HN -0.024 nan 8.370 nan 0.000 0.462 26 K N 1.236 121.474 120.400 -0.270 0.000 2.218 26 K HA 0.249 4.569 4.320 0.001 0.000 0.276 26 K C -0.877 175.473 176.600 -0.417 0.000 1.022 26 K CA -0.231 55.930 56.287 -0.210 0.000 0.946 26 K CB 0.573 33.013 32.500 -0.101 0.000 1.000 26 K HN 0.378 nan 8.250 nan 0.000 0.468 27 H N 1.566 120.605 119.070 -0.051 0.000 2.679 27 H HA 0.347 4.903 4.556 0.001 0.000 0.367 27 H C -0.866 174.307 175.328 -0.259 0.000 1.162 27 H CA -0.712 55.220 56.048 -0.194 0.000 1.181 27 H CB 2.409 32.040 29.762 -0.219 0.000 1.693 27 H HN 0.618 nan 8.280 nan 0.000 0.538 28 T N 3.284 117.698 114.554 -0.233 0.000 2.930 28 T HA 0.331 4.681 4.350 0.001 0.000 0.313 28 T C -0.595 173.901 174.700 -0.340 0.000 1.019 28 T CA -0.624 61.345 62.100 -0.218 0.000 1.004 28 T CB 0.089 68.871 68.868 -0.143 0.000 0.987 28 T HN 0.268 nan 8.240 nan 0.000 0.456 29 Y N 1.333 121.553 120.300 -0.135 0.000 2.458 29 Y HA 0.647 5.197 4.550 0.000 0.000 0.322 29 Y C 0.873 176.621 175.900 -0.253 0.000 1.259 29 Y CA -0.788 57.305 58.100 -0.011 0.000 1.302 29 Y CB 1.036 39.622 38.460 0.210 0.000 1.314 29 Y HN 0.624 nan 8.280 nan 0.000 0.509 30 H N -0.461 118.758 119.070 0.247 0.000 2.824 30 H HA 0.740 5.296 4.556 0.000 0.000 0.345 30 H C -1.158 174.232 175.328 0.105 0.000 1.252 30 H CA -0.916 55.215 56.048 0.138 0.000 1.246 30 H CB 1.727 31.537 29.762 0.079 0.000 1.908 30 H HN 0.390 nan 8.280 nan 0.000 0.601 31 I N 0.701 121.375 120.570 0.173 0.000 2.649 31 I HA 0.169 4.340 4.170 0.001 0.000 0.289 31 I C -0.994 175.131 176.117 0.012 0.000 1.222 31 I CA -0.677 60.659 61.300 0.059 0.000 1.046 31 I CB 2.154 40.158 38.000 0.007 0.000 1.272 31 I HN 0.291 nan 8.210 nan 0.000 0.425 32 K N 6.972 127.360 120.400 -0.021 0.000 2.262 32 K HA 0.582 4.902 4.320 0.001 0.000 0.282 32 K C -1.044 175.472 176.600 -0.139 0.000 1.066 32 K CA -0.381 55.867 56.287 -0.065 0.000 0.901 32 K CB 0.808 33.278 32.500 -0.049 0.000 1.089 32 K HN 0.493 nan 8.250 nan 0.000 0.476 33 I N 3.684 124.121 120.570 -0.222 0.000 2.321 33 I HA 0.176 4.347 4.170 0.001 0.000 0.291 33 I C -0.224 175.717 176.117 -0.293 0.000 0.998 33 I CA -0.381 60.721 61.300 -0.331 0.000 1.227 33 I CB 1.979 39.634 38.000 -0.576 0.000 1.368 33 I HN 0.528 nan 8.210 nan 0.000 0.466 34 T N 4.360 118.760 114.554 -0.257 0.000 2.863 34 T HA 0.256 4.607 4.350 0.001 0.000 0.285 34 T C -0.260 174.302 174.700 -0.231 0.000 1.009 34 T CA -0.694 61.288 62.100 -0.196 0.000 0.989 34 T CB 1.387 70.174 68.868 -0.134 0.000 1.004 34 T HN 0.437 nan 8.240 nan 0.000 0.455 35 N N 1.696 120.293 118.700 -0.173 0.000 2.437 35 N HA 0.338 5.078 4.740 0.001 0.000 0.243 35 N C 0.288 175.732 175.510 -0.109 0.000 1.041 35 N CA -0.685 52.264 53.050 -0.167 0.000 0.940 35 N CB 0.952 39.386 38.487 -0.089 0.000 1.133 35 N HN 0.709 nan 8.380 nan 0.000 0.506 36 A N 2.396 125.145 122.820 -0.118 0.000 2.370 36 A HA 0.408 4.729 4.320 0.001 0.000 0.238 36 A C 0.903 178.472 177.584 -0.026 0.000 1.289 36 A CA 0.015 52.012 52.037 -0.066 0.000 0.885 36 A CB -0.441 18.519 19.000 -0.067 0.000 0.961 36 A HN 0.624 nan 8.150 nan 0.000 0.499 37 G N -2.270 106.522 108.800 -0.014 0.000 2.820 37 G HA2 0.449 4.410 3.960 0.001 0.000 0.291 37 G HA3 0.449 4.410 3.960 0.001 0.000 0.291 37 G C 0.763 175.674 174.900 0.017 0.000 1.323 37 G CA 0.066 45.178 45.100 0.021 0.000 1.055 37 G HN 0.363 nan 8.290 nan 0.000 0.520 38 G N -1.324 107.490 108.800 0.024 0.000 2.939 38 G HA2 0.220 4.181 3.960 0.001 0.000 0.210 38 G HA3 0.220 4.181 3.960 0.001 0.000 0.210 38 G C 0.799 175.708 174.900 0.014 0.000 1.160 38 G CA -0.118 44.991 45.100 0.015 0.000 0.770 38 G HN 0.387 nan 8.290 nan 0.000 0.543 39 R N -0.348 120.165 120.500 0.021 0.000 2.892 39 R HA 0.443 4.783 4.340 0.001 0.000 0.265 39 R C -0.374 175.937 176.300 0.019 0.000 1.025 39 R CA -0.966 55.141 56.100 0.012 0.000 0.982 39 R CB 1.667 31.970 30.300 0.005 0.000 1.185 39 R HN 0.077 nan 8.270 nan 0.000 0.484 40 R N 2.367 122.867 120.500 0.001 0.000 2.537 40 R HA 0.172 4.512 4.340 0.001 0.000 0.280 40 R C -0.152 176.151 176.300 0.005 0.000 1.058 40 R CA 0.135 56.237 56.100 0.005 0.000 1.057 40 R CB 0.263 30.549 30.300 -0.024 0.000 0.973 40 R HN 0.609 nan 8.270 nan 0.000 0.438 41 I N 0.252 120.868 120.570 0.077 0.000 2.785 41 I HA 0.657 4.827 4.170 0.001 0.000 0.302 41 I C -0.278 175.985 176.117 0.244 0.000 1.069 41 I CA -1.157 60.239 61.300 0.160 0.000 1.045 41 I CB 2.403 40.581 38.000 0.296 0.000 1.236 41 I HN 0.644 nan 8.210 nan 0.000 0.429 42 G N 5.089 114.066 108.800 0.296 0.000 2.371 42 G HA2 0.605 4.565 3.960 0.001 0.000 0.326 42 G HA3 0.605 4.565 3.960 0.001 0.000 0.326 42 G C -1.273 174.126 174.900 0.831 0.000 1.127 42 G CA -0.593 44.840 45.100 0.554 0.000 0.885 42 G HN 0.894 nan 8.290 nan 0.000 0.477 43 W N 0.617 122.328 121.300 0.685 0.000 3.033 43 W HA 0.787 5.448 4.660 0.001 0.000 0.336 43 W C -0.998 175.688 176.519 0.279 0.000 1.173 43 W CA -1.618 56.070 57.345 0.573 0.000 1.185 43 W CB 1.492 31.160 29.460 0.348 0.000 1.425 43 W HN 0.861 nan 8.180 nan 0.000 0.536 44 A N 3.343 126.497 122.820 0.558 0.000 2.515 44 A HA 0.862 5.183 4.320 0.001 0.000 0.296 44 A C -1.782 176.057 177.584 0.425 0.000 1.094 44 A CA -0.928 51.187 52.037 0.130 0.000 0.718 44 A CB 2.144 21.095 19.000 -0.081 0.000 1.307 44 A HN 0.613 nan 8.150 nan 0.000 0.408 45 I N 0.831 121.567 120.570 0.277 0.000 2.582 45 I HA 0.431 4.601 4.170 0.001 0.000 0.292 45 I C -0.466 175.742 176.117 0.152 0.000 1.066 45 I CA -0.464 60.999 61.300 0.272 0.000 1.053 45 I CB 2.341 40.524 38.000 0.304 0.000 1.241 45 I HN 0.722 nan 8.210 nan 0.000 0.421 46 K N 2.727 123.208 120.400 0.136 0.000 2.340 46 K HA 0.677 4.998 4.320 0.001 0.000 0.244 46 K C -0.621 176.027 176.600 0.081 0.000 0.973 46 K CA -0.552 55.791 56.287 0.094 0.000 0.828 46 K CB 2.765 35.320 32.500 0.091 0.000 1.226 46 K HN 0.741 nan 8.250 nan 0.000 0.437 47 T N -2.544 112.048 114.554 0.064 0.000 2.916 47 T HA 0.183 4.534 4.350 0.001 0.000 0.292 47 T C 0.959 175.684 174.700 0.041 0.000 1.055 47 T CA -0.710 61.422 62.100 0.053 0.000 1.009 47 T CB 1.463 70.368 68.868 0.062 0.000 1.118 47 T HN 0.635 nan 8.240 nan 0.000 0.497 48 T N -1.418 113.155 114.554 0.031 0.000 3.160 48 T HA 0.131 4.482 4.350 0.001 0.000 0.257 48 T C 0.655 175.366 174.700 0.019 0.000 1.147 48 T CA 0.254 62.368 62.100 0.023 0.000 1.064 48 T CB -0.466 68.410 68.868 0.014 0.000 0.949 48 T HN 0.660 nan 8.240 nan 0.000 0.526 49 N N 0.327 119.041 118.700 0.025 0.000 2.673 49 N HA 0.294 5.034 4.740 0.001 0.000 0.265 49 N C 0.489 176.004 175.510 0.009 0.000 1.709 49 N CA -0.357 52.699 53.050 0.009 0.000 0.792 49 N CB 0.210 38.698 38.487 0.002 0.000 1.286 49 N HN 0.279 nan 8.380 nan 0.000 0.506 50 M N -0.286 119.322 119.600 0.013 0.000 2.557 50 M HA 0.034 4.514 4.480 0.001 0.000 0.259 50 M C 1.485 177.792 176.300 0.012 0.000 1.086 50 M CA 0.719 56.030 55.300 0.018 0.000 1.096 50 M CB 0.113 32.724 32.600 0.018 0.000 1.424 50 M HN 0.176 nan 8.290 nan 0.000 0.488 51 R N 0.100 120.602 120.500 0.003 0.000 2.115 51 R HA -0.034 4.307 4.340 0.001 0.000 0.226 51 R C 2.373 178.675 176.300 0.003 0.000 1.100 51 R CA 1.044 57.146 56.100 0.002 0.000 0.980 51 R CB -0.066 30.232 30.300 -0.004 0.000 0.875 51 R HN 0.350 nan 8.270 nan 0.000 0.445 52 R N -0.069 120.426 120.500 -0.008 0.000 2.121 52 R HA 0.166 4.507 4.340 0.001 0.000 0.206 52 R C -0.081 176.237 176.300 0.030 0.000 1.094 52 R CA 0.339 56.433 56.100 -0.010 0.000 1.055 52 R CB 0.418 30.652 30.300 -0.110 0.000 0.964 52 R HN 0.014 nan 8.270 nan 0.000 0.473 53 L N 1.582 122.833 121.223 0.046 0.000 2.325 53 L HA 0.387 4.727 4.340 0.001 0.000 0.278 53 L C -0.177 176.733 176.870 0.067 0.000 1.023 53 L CA -0.758 54.134 54.840 0.086 0.000 0.811 53 L CB 1.851 43.986 42.059 0.127 0.000 1.249 53 L HN 0.148 nan 8.230 nan 0.000 0.431 54 S N 1.937 117.678 115.700 0.069 0.000 2.632 54 S HA 0.854 5.324 4.470 0.001 0.000 0.289 54 S C -1.052 173.586 174.600 0.064 0.000 1.115 54 S CA -0.649 57.583 58.200 0.054 0.000 0.889 54 S CB 2.358 65.579 63.200 0.035 0.000 1.116 54 S HN 0.263 nan 8.310 nan 0.000 0.486 55 V N 1.500 121.448 119.914 0.057 0.000 2.789 55 V HA 0.740 4.861 4.120 0.001 0.000 0.311 55 V C -1.501 174.630 176.094 0.060 0.000 1.073 55 V CA -0.440 61.902 62.300 0.070 0.000 0.921 55 V CB 1.993 33.870 31.823 0.091 0.000 1.009 55 V HN 1.095 nan 8.190 nan 0.000 0.426 56 D N 4.530 124.974 120.400 0.074 0.000 2.804 56 D HA 0.483 5.123 4.640 0.001 0.000 0.209 56 D C -2.955 173.413 176.300 0.112 0.000 1.314 56 D CA -0.782 53.261 54.000 0.071 0.000 0.894 56 D CB 2.982 43.808 40.800 0.044 0.000 1.615 56 D HN 0.327 nan 8.370 nan 0.000 0.571 57 P HA 0.285 nan 4.420 nan 0.000 0.277 57 P C -2.161 175.201 177.300 0.103 0.000 1.240 57 P CA -1.348 61.808 63.100 0.094 0.000 0.798 57 P CB 0.981 32.732 31.700 0.085 0.000 0.979 58 P HA 0.052 nan 4.420 nan 0.000 0.249 58 P C -0.087 176.989 177.300 -0.373 0.000 1.229 58 P CA 0.351 63.391 63.100 -0.099 0.000 0.788 58 P CB -0.158 31.463 31.700 -0.131 0.000 1.072 59 C N -4.306 114.540 119.300 -0.756 0.000 3.176 59 C HA 0.878 5.339 4.460 0.001 0.000 0.343 59 C C -0.256 173.773 174.990 -1.600 0.000 1.332 59 C CA -0.221 57.832 59.018 -1.608 0.000 1.200 59 C CB 1.353 27.990 27.740 -1.839 0.000 1.440 59 C HN 0.408 nan 8.230 nan 0.000 0.458 60 G N -0.479 107.240 108.800 -1.801 0.000 2.340 60 G HA2 0.694 4.655 3.960 0.001 0.000 0.299 60 G HA3 0.694 4.655 3.960 0.001 0.000 0.299 60 G C -1.948 172.787 174.900 -0.275 0.000 1.291 60 G CA 0.125 44.789 45.100 -0.725 0.000 0.841 60 G HN 1.759 nan 8.290 nan 0.000 0.500 61 V N -0.326 119.705 119.914 0.194 0.000 2.914 61 V HA 0.859 4.979 4.120 0.001 0.000 0.314 61 V C -1.076 175.240 176.094 0.370 0.000 1.084 61 V CA -0.833 61.668 62.300 0.335 0.000 0.963 61 V CB 1.877 33.876 31.823 0.292 0.000 1.025 61 V HN 0.694 nan 8.190 nan 0.000 0.432 62 L N 2.451 123.860 121.223 0.311 0.000 2.528 62 L HA 0.524 4.864 4.340 0.001 0.000 0.267 62 L C -0.490 176.454 176.870 0.123 0.000 0.961 62 L CA -0.111 54.860 54.840 0.219 0.000 0.866 62 L CB 1.695 43.883 42.059 0.214 0.000 1.248 62 L HN 0.630 nan 8.230 nan 0.000 0.404 63 D N 4.253 124.704 120.400 0.085 0.000 2.358 63 D HA 0.259 4.900 4.640 0.001 0.000 0.244 63 D C -2.280 174.039 176.300 0.030 0.000 1.163 63 D CA -1.107 52.924 54.000 0.051 0.000 0.945 63 D CB 0.912 41.738 40.800 0.043 0.000 1.152 63 D HN 0.205 nan 8.370 nan 0.000 0.451 64 P HA -0.077 nan 4.420 nan 0.000 0.263 64 P C 0.220 177.519 177.300 -0.002 0.000 1.175 64 P CA 0.484 63.587 63.100 0.005 0.000 0.761 64 P CB 0.476 32.180 31.700 0.007 0.000 0.794 65 K N -0.546 119.844 120.400 -0.016 0.000 3.606 65 K HA -0.243 4.077 4.320 0.001 0.000 0.279 65 K C 0.638 177.226 176.600 -0.021 0.000 1.137 65 K CA 1.799 58.074 56.287 -0.021 0.000 1.058 65 K CB -2.162 30.331 32.500 -0.012 0.000 1.343 65 K HN 0.803 nan 8.250 nan 0.000 0.462 66 E N 0.749 120.944 120.200 -0.008 0.000 2.398 66 E HA 0.274 4.624 4.350 0.001 0.000 0.263 66 E C -0.281 176.307 176.600 -0.020 0.000 1.046 66 E CA 0.149 56.550 56.400 0.001 0.000 0.908 66 E CB 0.499 30.217 29.700 0.031 0.000 0.963 66 E HN 0.319 nan 8.360 nan 0.000 0.431 67 K N 1.247 121.636 120.400 -0.017 0.000 2.340 67 K HA 0.593 4.913 4.320 0.001 0.000 0.244 67 K C -1.394 175.193 176.600 -0.021 0.000 0.973 67 K CA -0.819 55.440 56.287 -0.046 0.000 0.828 67 K CB 2.479 34.953 32.500 -0.045 0.000 1.226 67 K HN 0.252 nan 8.250 nan 0.000 0.437 68 V N 2.151 122.028 119.914 -0.061 0.000 2.971 68 V HA 0.539 4.660 4.120 0.001 0.000 0.309 68 V C -1.970 174.100 176.094 -0.040 0.000 1.130 68 V CA -0.968 61.324 62.300 -0.012 0.000 0.964 68 V CB 1.996 33.847 31.823 0.047 0.000 1.029 68 V HN 0.589 nan 8.190 nan 0.000 0.427 69 L N 6.380 127.616 121.223 0.021 0.000 2.307 69 L HA 0.859 5.199 4.340 0.001 0.000 0.284 69 L C -0.398 176.534 176.870 0.103 0.000 1.023 69 L CA -0.206 54.662 54.840 0.046 0.000 0.810 69 L CB 1.530 43.615 42.059 0.043 0.000 1.231 69 L HN 0.900 nan 8.230 nan 0.000 0.423 70 M N 4.978 124.648 119.600 0.115 0.000 2.395 70 M HA 0.879 5.359 4.480 0.001 0.000 0.307 70 M C -1.361 175.012 176.300 0.121 0.000 1.091 70 M CA -0.223 55.147 55.300 0.117 0.000 0.919 70 M CB 1.995 34.613 32.600 0.030 0.000 1.662 70 M HN 0.563 nan 8.290 nan 0.000 0.440 71 A N 3.586 126.444 122.820 0.063 0.000 2.260 71 A HA 0.736 5.056 4.320 0.001 0.000 0.314 71 A C -1.010 176.545 177.584 -0.049 0.000 1.257 71 A CA -0.721 51.237 52.037 -0.131 0.000 0.871 71 A CB 0.613 19.551 19.000 -0.103 0.000 1.166 71 A HN 0.829 nan 8.150 nan 0.000 0.522 72 V N 3.596 123.486 119.914 -0.040 0.000 2.334 72 V HA 0.446 4.567 4.120 0.001 0.000 0.281 72 V C 0.477 176.621 176.094 0.082 0.000 1.016 72 V CA -0.233 62.120 62.300 0.087 0.000 0.832 72 V CB 1.032 32.981 31.823 0.209 0.000 0.999 72 V HN 1.020 nan 8.190 nan 0.000 0.439 73 S N 3.782 119.509 115.700 0.046 0.000 2.608 73 S HA 0.641 5.111 4.470 0.001 0.000 0.291 73 S C -0.502 174.108 174.600 0.017 0.000 1.146 73 S CA -0.676 57.529 58.200 0.007 0.000 1.043 73 S CB 1.727 64.924 63.200 -0.005 0.000 1.037 73 S HN 0.789 nan 8.310 nan 0.000 0.520 74 C N 3.006 122.292 119.300 -0.023 0.000 2.442 74 C HA 0.547 5.007 4.460 0.001 0.000 0.335 74 C C -0.256 174.795 174.990 0.101 0.000 1.134 74 C CA -0.534 58.495 59.018 0.019 0.000 1.344 74 C CB -0.137 27.505 27.740 -0.163 0.000 1.956 74 C HN 1.074 nan 8.230 nan 0.000 0.438 75 D N 2.905 123.372 120.400 0.111 0.000 2.377 75 D HA 0.329 4.969 4.640 0.001 0.000 0.245 75 D C 0.543 176.989 176.300 0.242 0.000 1.196 75 D CA 0.445 54.515 54.000 0.117 0.000 0.962 75 D CB 1.305 42.153 40.800 0.079 0.000 1.127 75 D HN 0.657 nan 8.370 nan 0.000 0.471 76 T N 0.978 115.629 114.554 0.162 0.000 2.906 76 T HA 0.391 4.742 4.350 0.001 0.000 0.320 76 T C -0.046 174.825 174.700 0.286 0.000 1.088 76 T CA 0.342 62.540 62.100 0.164 0.000 1.120 76 T CB -0.134 68.767 68.868 0.055 0.000 1.000 76 T HN 0.374 nan 8.240 nan 0.000 0.550 77 F N -1.279 118.689 119.950 0.031 0.000 2.769 77 F HA 0.410 4.937 4.527 0.001 0.000 0.313 77 F C -1.236 174.558 175.800 -0.009 0.000 1.146 77 F CA -1.474 56.511 58.000 -0.025 0.000 0.934 77 F CB 1.192 40.132 39.000 -0.100 0.000 1.283 77 F HN 0.477 nan 8.300 nan 0.000 0.443 78 N N 1.182 119.875 118.700 -0.011 0.000 2.439 78 N HA 0.526 5.266 4.740 0.001 0.000 0.243 78 N C 0.671 176.135 175.510 -0.077 0.000 1.088 78 N CA 0.225 53.218 53.050 -0.095 0.000 0.940 78 N CB 1.466 39.949 38.487 -0.006 0.000 1.180 78 N HN 0.917 nan 8.380 nan 0.000 0.505 79 A N 2.967 125.621 122.820 -0.277 0.000 2.239 79 A HA 0.059 4.379 4.320 0.001 0.000 0.209 79 A C 1.722 179.320 177.584 0.023 0.000 1.171 79 A CA 0.866 52.845 52.037 -0.096 0.000 0.768 79 A CB -0.157 18.763 19.000 -0.134 0.000 0.790 79 A HN 0.716 nan 8.150 nan 0.000 0.478 80 A N -2.197 120.629 122.820 0.009 0.000 2.238 80 A HA 0.303 4.624 4.320 0.001 0.000 0.210 80 A C 1.665 179.264 177.584 0.026 0.000 1.179 80 A CA 1.480 53.531 52.037 0.024 0.000 0.827 80 A CB 0.033 19.041 19.000 0.014 0.000 0.856 80 A HN 0.291 nan 8.150 nan 0.000 0.488 81 T N -1.199 113.374 114.554 0.033 0.000 3.051 81 T HA 0.178 4.528 4.350 0.001 0.000 0.254 81 T C 0.486 175.206 174.700 0.033 0.000 0.916 81 T CA 0.028 62.145 62.100 0.029 0.000 0.894 81 T CB 0.380 69.263 68.868 0.025 0.000 1.251 81 T HN 0.515 nan 8.240 nan 0.000 0.517 82 E N 1.547 121.779 120.200 0.053 0.000 2.285 82 E HA 0.480 4.831 4.350 0.001 0.000 0.254 82 E C -0.398 176.192 176.600 -0.018 0.000 1.011 82 E CA -1.021 55.397 56.400 0.031 0.000 0.873 82 E CB 1.205 30.949 29.700 0.073 0.000 1.229 82 E HN 0.268 nan 8.360 nan 0.000 0.422 83 R N 0.684 121.143 120.500 -0.069 0.000 2.537 83 R HA 0.120 4.461 4.340 0.001 0.000 0.280 83 R C 0.289 176.481 176.300 -0.179 0.000 1.058 83 R CA 0.145 56.193 56.100 -0.088 0.000 1.057 83 R CB 0.213 30.467 30.300 -0.077 0.000 0.973 83 R HN 0.483 nan 8.270 nan 0.000 0.438 84 L N 1.264 122.434 121.223 -0.087 0.000 2.920 84 L HA 0.173 4.513 4.340 0.001 0.000 0.257 84 L C 1.076 178.046 176.870 0.167 0.000 1.150 84 L CA -0.091 54.720 54.840 -0.048 0.000 0.959 84 L CB 0.138 42.215 42.059 0.031 0.000 1.321 84 L HN 0.695 nan 8.230 nan 0.000 0.555 85 N N 0.067 118.812 118.700 0.075 0.000 2.454 85 N HA 0.082 4.823 4.740 0.001 0.000 0.177 85 N C 0.570 176.102 175.510 0.036 0.000 1.049 85 N CA 0.643 53.730 53.050 0.062 0.000 0.887 85 N CB 0.489 38.997 38.487 0.034 0.000 1.095 85 N HN 0.173 nan 8.380 nan 0.000 0.446 86 N N 1.506 120.222 118.700 0.027 0.000 2.535 86 N HA 0.113 4.854 4.740 0.001 0.000 0.294 86 N C -1.081 174.427 175.510 -0.002 0.000 1.408 86 N CA -0.053 53.000 53.050 0.005 0.000 0.927 86 N CB 0.808 39.296 38.487 0.002 0.000 1.276 86 N HN 0.071 nan 8.380 nan 0.000 0.505 87 D N 1.498 121.896 120.400 -0.003 0.000 2.225 87 D HA 0.385 5.025 4.640 0.001 0.000 0.249 87 D C 0.705 176.960 176.300 -0.076 0.000 1.052 87 D CA 0.116 54.105 54.000 -0.019 0.000 0.909 87 D CB 1.677 42.491 40.800 0.023 0.000 1.186 87 D HN 0.304 nan 8.370 nan 0.000 0.431 88 R N 0.126 120.592 120.500 -0.057 0.000 2.709 88 R HA 0.549 4.889 4.340 0.001 0.000 0.270 88 R C -1.584 174.700 176.300 -0.027 0.000 1.038 88 R CA -0.782 55.278 56.100 -0.066 0.000 0.872 88 R CB 0.528 30.801 30.300 -0.045 0.000 1.259 88 R HN 0.275 nan 8.270 nan 0.000 0.473 89 I N 1.075 121.630 120.570 -0.026 0.000 2.525 89 I HA 0.436 4.606 4.170 0.001 0.000 0.301 89 I C -0.510 175.631 176.117 0.041 0.000 0.992 89 I CA -0.771 60.539 61.300 0.017 0.000 1.162 89 I CB 2.565 40.571 38.000 0.010 0.000 1.332 89 I HN 0.639 nan 8.210 nan 0.000 0.458 90 T N 6.519 121.120 114.554 0.078 0.000 2.881 90 T HA 0.569 4.919 4.350 0.001 0.000 0.291 90 T C -0.420 174.383 174.700 0.172 0.000 0.990 90 T CA -0.335 61.829 62.100 0.108 0.000 0.976 90 T CB 0.997 69.923 68.868 0.095 0.000 0.970 90 T HN 0.218 nan 8.240 nan 0.000 0.438 91 I N 2.951 123.654 120.570 0.222 0.000 2.354 91 I HA 0.404 4.574 4.170 0.001 0.000 0.292 91 I C 0.233 176.640 176.117 0.482 0.000 0.989 91 I CA -0.686 60.819 61.300 0.343 0.000 1.188 91 I CB 1.626 39.790 38.000 0.274 0.000 1.342 91 I HN 0.503 nan 8.210 nan 0.000 0.457 92 E N 5.880 126.405 120.200 0.540 0.000 2.195 92 E HA 0.554 4.904 4.350 0.001 0.000 0.271 92 E C -1.569 175.512 176.600 0.803 0.000 0.923 92 E CA -0.701 55.984 56.400 0.475 0.000 0.790 92 E CB 2.111 32.058 29.700 0.412 0.000 1.155 92 E HN 0.551 nan 8.360 nan 0.000 0.402 93 W N 0.532 121.988 121.300 0.259 0.000 3.075 93 W HA 0.705 5.366 4.660 0.000 0.000 0.334 93 W C -1.171 175.402 176.519 0.090 0.000 1.243 93 W CA -0.795 56.766 57.345 0.360 0.000 1.170 93 W CB 1.267 30.929 29.460 0.337 0.000 1.452 93 W HN 0.355 nan 8.180 nan 0.000 0.572 94 T N 1.254 115.997 114.554 0.315 0.000 2.821 94 T HA 0.340 4.690 4.350 0.001 0.000 0.306 94 T C -1.158 173.630 174.700 0.147 0.000 1.313 94 T CA -0.727 61.406 62.100 0.054 0.000 1.012 94 T CB 0.965 69.786 68.868 -0.079 0.000 1.298 94 T HN 0.529 nan 8.240 nan 0.000 0.502 95 N N 1.752 120.472 118.700 0.033 0.000 2.479 95 N HA 0.249 4.989 4.740 0.001 0.000 0.257 95 N C -0.171 175.214 175.510 -0.209 0.000 1.232 95 N CA 0.206 53.234 53.050 -0.036 0.000 0.920 95 N CB 1.051 39.517 38.487 -0.036 0.000 1.105 95 N HN 0.530 nan 8.380 nan 0.000 0.444 96 T N 2.440 116.784 114.554 -0.350 0.000 2.882 96 T HA 0.356 4.706 4.350 0.001 0.000 0.287 96 T C -2.166 172.235 174.700 -0.498 0.000 0.992 96 T CA -1.326 60.305 62.100 -0.782 0.000 1.076 96 T CB 0.655 69.069 68.868 -0.756 0.000 0.961 96 T HN 0.335 nan 8.240 nan 0.000 0.490 97 P HA 0.175 nan 4.420 nan 0.000 0.272 97 P C -0.507 176.726 177.300 -0.111 0.000 1.230 97 P CA -0.507 62.480 63.100 -0.188 0.000 0.788 97 P CB 0.449 32.118 31.700 -0.052 0.000 0.949 98 D N 0.623 120.990 120.400 -0.055 0.000 2.533 98 D HA 0.139 4.779 4.640 0.001 0.000 0.236 98 D C 1.529 177.825 176.300 -0.005 0.000 1.137 98 D CA 1.900 55.883 54.000 -0.029 0.000 0.867 98 D CB -0.171 40.621 40.800 -0.015 0.000 1.170 98 D HN 0.708 nan 8.370 nan 0.000 0.474 99 G N 1.719 110.518 108.800 -0.002 0.000 2.179 99 G HA2 -0.172 3.788 3.960 0.001 0.000 0.257 99 G HA3 -0.172 3.788 3.960 0.001 0.000 0.257 99 G C 0.453 175.380 174.900 0.044 0.000 1.010 99 G CA 0.316 45.427 45.100 0.019 0.000 0.736 99 G HN 0.803 nan 8.290 nan 0.000 0.513 100 A N -0.367 122.478 122.820 0.042 0.000 2.371 100 A HA 0.904 5.224 4.320 0.001 0.000 0.257 100 A C 1.050 178.713 177.584 0.132 0.000 1.089 100 A CA 0.921 53.032 52.037 0.123 0.000 0.794 100 A CB 0.642 19.698 19.000 0.092 0.000 1.029 100 A HN 2.050 nan 8.150 nan 0.000 0.488 101 A N 1.162 124.092 122.820 0.182 0.000 2.262 101 A HA 0.496 4.816 4.320 0.001 0.000 0.273 101 A C 0.840 178.550 177.584 0.211 0.000 1.202 101 A CA 0.242 52.368 52.037 0.149 0.000 0.811 101 A CB 0.146 19.211 19.000 0.110 0.000 1.159 101 A HN 0.853 nan 8.150 nan 0.000 0.505 102 K N -0.643 119.855 120.400 0.163 0.000 2.699 102 K HA 0.247 4.567 4.320 0.001 0.000 0.210 102 K C -0.536 176.170 176.600 0.176 0.000 1.076 102 K CA 0.059 56.454 56.287 0.180 0.000 1.109 102 K CB 0.218 32.791 32.500 0.122 0.000 0.862 102 K HN 0.510 nan 8.250 nan 0.000 0.470 103 Q N 0.497 120.398 119.800 0.168 0.000 2.331 103 Q HA 0.237 4.577 4.340 0.001 0.000 0.267 103 Q C -0.917 175.076 176.000 -0.012 0.000 1.006 103 Q CA -0.902 54.949 55.803 0.079 0.000 0.818 103 Q CB 1.165 29.908 28.738 0.009 0.000 1.276 103 Q HN 0.412 nan 8.270 nan 0.000 0.450 104 F N 2.001 121.847 119.950 -0.173 0.000 2.578 104 F HA 0.422 4.949 4.527 0.001 0.000 0.376 104 F C 0.699 176.060 175.800 -0.731 0.000 1.085 104 F CA 0.285 58.058 58.000 -0.377 0.000 1.260 104 F CB 0.349 39.156 39.000 -0.321 0.000 1.095 104 F HN 0.631 nan 8.300 nan 0.000 0.573 105 R N 4.110 123.345 120.500 -2.109 0.000 2.409 105 R HA 0.609 4.950 4.340 0.001 0.000 0.313 105 R C 0.748 176.162 176.300 -1.476 0.000 0.953 105 R CA -0.143 54.996 56.100 -1.602 0.000 0.849 105 R CB 0.131 29.421 30.300 -1.683 0.000 1.171 105 R HN 0.999 nan 8.270 nan 0.000 0.458 106 R N 0.854 120.917 120.500 -0.729 0.000 2.211 106 R HA -0.124 4.216 4.340 0.001 0.000 0.240 106 R C 1.503 177.660 176.300 -0.238 0.000 1.144 106 R CA 2.047 57.922 56.100 -0.375 0.000 0.992 106 R CB -0.423 29.817 30.300 -0.100 0.000 0.869 106 R HN 0.764 nan 8.270 nan 0.000 0.462 107 E N -0.993 119.034 120.200 -0.289 0.000 2.494 107 E HA 0.007 4.357 4.350 0.001 0.000 0.193 107 E C 1.090 177.735 176.600 0.075 0.000 1.074 107 E CA 0.020 56.368 56.400 -0.087 0.000 0.867 107 E CB -0.290 29.348 29.700 -0.103 0.000 0.924 107 E HN 0.739 nan 8.360 nan 0.000 0.502 108 W N -0.838 120.423 121.300 -0.064 0.000 2.518 108 W HA 0.038 4.699 4.660 0.000 0.000 0.273 108 W C 0.916 177.570 176.519 0.225 0.000 1.247 108 W CA 0.275 57.639 57.345 0.032 0.000 1.288 108 W CB -0.549 28.887 29.460 -0.040 0.000 1.107 108 W HN 0.159 nan 8.180 nan 0.000 0.586 109 F N -0.009 120.033 119.950 0.154 0.000 2.776 109 F HA 0.040 4.567 4.527 0.001 0.000 0.300 109 F C 2.070 177.912 175.800 0.070 0.000 1.116 109 F CA 0.769 58.840 58.000 0.117 0.000 1.375 109 F CB -0.496 38.587 39.000 0.139 0.000 1.109 109 F HN -0.038 nan 8.300 nan 0.000 0.585 110 Q N -0.985 118.952 119.800 0.228 0.000 2.462 110 Q HA 0.223 4.563 4.340 0.001 0.000 0.224 110 Q C 1.658 177.708 176.000 0.082 0.000 0.911 110 Q CA 0.332 56.213 55.803 0.130 0.000 0.925 110 Q CB 0.001 28.798 28.738 0.099 0.000 1.063 110 Q HN 0.288 nan 8.270 nan 0.000 0.572 111 G N 0.886 109.737 108.800 0.086 0.000 2.583 111 G HA2 -0.007 3.954 3.960 0.001 0.000 0.275 111 G HA3 -0.007 3.954 3.960 0.001 0.000 0.275 111 G C -0.692 174.231 174.900 0.039 0.000 1.342 111 G CA -0.495 44.639 45.100 0.057 0.000 1.030 111 G HN 0.057 nan 8.290 nan 0.000 0.520 112 D N 0.145 120.559 120.400 0.024 0.000 2.412 112 D HA 0.471 5.111 4.640 0.001 0.000 0.257 112 D C 0.776 177.076 176.300 0.000 0.000 1.217 112 D CA 1.561 55.565 54.000 0.007 0.000 0.897 112 D CB 0.856 41.658 40.800 0.004 0.000 1.132 112 D HN 0.725 nan 8.370 nan 0.000 0.493 113 G N 0.840 109.629 108.800 -0.019 0.000 2.335 113 G HA2 0.369 4.329 3.960 0.001 0.000 0.291 113 G HA3 0.369 4.329 3.960 0.001 0.000 0.291 113 G C -1.369 173.488 174.900 -0.073 0.000 1.261 113 G CA -0.883 44.194 45.100 -0.039 0.000 0.871 113 G HN 0.359 nan 8.290 nan 0.000 0.491 114 M N 0.313 119.852 119.600 -0.102 0.000 2.456 114 M HA 0.678 5.158 4.480 0.001 0.000 0.324 114 M C -0.927 175.232 176.300 -0.234 0.000 1.124 114 M CA -0.785 54.426 55.300 -0.147 0.000 0.959 114 M CB 2.479 35.002 32.600 -0.129 0.000 1.692 114 M HN 0.318 nan 8.290 nan 0.000 0.444 115 V N 3.070 122.807 119.914 -0.294 0.000 2.604 115 V HA 0.594 4.714 4.120 0.001 0.000 0.305 115 V C -0.687 175.125 176.094 -0.470 0.000 1.043 115 V CA -0.765 61.269 62.300 -0.442 0.000 0.888 115 V CB 2.145 33.685 31.823 -0.472 0.000 0.995 115 V HN 0.799 nan 8.190 nan 0.000 0.429 116 R N 3.558 123.619 120.500 -0.731 0.000 2.711 116 R HA 0.821 5.161 4.340 0.001 0.000 0.284 116 R C -0.537 175.172 176.300 -0.986 0.000 0.968 116 R CA -0.723 54.834 56.100 -0.905 0.000 0.924 116 R CB 1.773 31.303 30.300 -1.283 0.000 1.162 116 R HN 0.921 nan 8.270 nan 0.000 0.465 117 R N 1.525 121.677 120.500 -0.580 0.000 2.808 117 R HA 0.527 4.868 4.340 0.001 0.000 0.272 117 R C -1.592 174.740 176.300 0.053 0.000 0.995 117 R CA -1.182 54.793 56.100 -0.209 0.000 0.917 117 R CB 1.852 32.112 30.300 -0.067 0.000 1.217 117 R HN 0.443 nan 8.270 nan 0.000 0.471 118 K N 1.422 121.981 120.400 0.264 0.000 2.513 118 K HA 0.344 4.665 4.320 0.001 0.000 0.251 118 K C -1.416 175.270 176.600 0.144 0.000 0.939 118 K CA -0.715 55.708 56.287 0.227 0.000 0.793 118 K CB 1.899 34.584 32.500 0.308 0.000 1.241 118 K HN 0.717 nan 8.250 nan 0.000 0.431 119 N N 4.123 122.869 118.700 0.076 0.000 2.405 119 N HA 0.407 5.147 4.740 0.001 0.000 0.299 119 N C -1.074 174.440 175.510 0.007 0.000 1.075 119 N CA -0.469 52.604 53.050 0.039 0.000 0.884 119 N CB 1.553 40.052 38.487 0.019 0.000 1.194 119 N HN 0.456 nan 8.380 nan 0.000 0.491 120 L N 3.275 124.487 121.223 -0.018 0.000 2.401 120 L HA 0.359 4.700 4.340 0.001 0.000 0.263 120 L C -2.364 174.446 176.870 -0.099 0.000 1.004 120 L CA -1.794 53.011 54.840 -0.059 0.000 0.881 120 L CB 1.853 43.874 42.059 -0.064 0.000 1.219 120 L HN 0.178 nan 8.230 nan 0.000 0.441 121 P HA 0.033 nan 4.420 nan 0.000 0.267 121 P C -0.543 176.606 177.300 -0.251 0.000 1.200 121 P CA 0.040 63.054 63.100 -0.144 0.000 0.772 121 P CB 0.617 32.247 31.700 -0.116 0.000 0.855 122 I N 2.315 122.686 120.570 -0.332 0.000 2.331 122 I HA 0.281 4.452 4.170 0.001 0.000 0.292 122 I C 0.816 176.562 176.117 -0.618 0.000 0.998 122 I CA -0.138 60.797 61.300 -0.609 0.000 1.267 122 I CB 0.346 37.913 38.000 -0.722 0.000 1.386 122 I HN 0.334 nan 8.210 nan 0.000 0.476 123 E N 5.145 124.954 120.200 -0.651 0.000 2.171 123 E HA 0.380 4.731 4.350 0.001 0.000 0.271 123 E C -1.544 174.778 176.600 -0.463 0.000 0.916 123 E CA -0.651 55.488 56.400 -0.436 0.000 0.774 123 E CB 1.814 31.373 29.700 -0.236 0.000 1.128 123 E HN 0.310 nan 8.360 nan 0.000 0.403 124 Y N 2.086 122.382 120.300 -0.007 0.000 2.454 124 Y HA 0.154 4.704 4.550 0.000 0.000 0.345 124 Y C 0.347 176.372 175.900 0.209 0.000 0.970 124 Y CA -0.908 57.286 58.100 0.157 0.000 1.204 124 Y CB 0.416 38.941 38.460 0.108 0.000 1.122 124 Y HN 0.379 nan 8.280 nan 0.000 0.514 125 N N 4.777 123.690 118.700 0.354 0.000 2.421 125 N HA 0.134 4.875 4.740 0.001 0.000 0.260 125 N C -0.635 175.055 175.510 0.301 0.000 1.173 125 N CA 0.176 53.374 53.050 0.246 0.000 0.960 125 N CB 0.091 38.668 38.487 0.149 0.000 1.273 125 N HN 0.596 nan 8.380 nan 0.000 0.497 126 L N 0.000 121.388 121.223 0.275 0.000 2.949 126 L HA 0.000 4.340 4.340 0.001 0.000 0.249 126 L CA 0.000 54.988 54.840 0.247 0.000 0.813 126 L CB 0.000 42.185 42.059 0.211 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502