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 3fdf_1_A DATA FIRST_RESID 5 DATA SEQUENCE SKLAVAVVCS SNXNRSXEAH NFLAKKGFNV RSYGTGERVK LPGXAFDKPN DATA SEQUENCE VYEFGTKYED IYRDLESKDK EFYTQNGLLH XLDRNRRIKK CPERFQDTKE DATA SEQUENCE QFDIIVTVEE RVYDLVVXHX ESXESVDNRP VHVLNVDVVD NAEDALXGAF DATA SEQUENCE VITDXINXXA KSTDLDNDID ELIQEFEERR KRVILHSVLF Y 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.634 174.600 0.057 0.000 1.055 5 S CA 0.000 58.224 58.200 0.041 0.000 1.107 5 S CB 0.000 63.219 63.200 0.032 0.000 0.593 6 K N 3.294 123.728 120.400 0.057 0.000 2.360 6 K HA 0.333 4.655 4.320 0.004 0.000 0.235 6 K C 0.584 177.252 176.600 0.113 0.000 1.077 6 K CA -0.364 55.969 56.287 0.077 0.000 1.035 6 K CB 0.512 33.039 32.500 0.044 0.000 1.623 6 K HN 0.628 nan 8.250 nan 0.000 0.462 7 L N -1.306 120.002 121.223 0.142 0.000 2.475 7 L HA 0.531 4.873 4.340 0.004 0.000 0.250 7 L C 0.125 177.096 176.870 0.168 0.000 1.224 7 L CA -0.468 54.453 54.840 0.135 0.000 0.821 7 L CB 0.466 42.588 42.059 0.105 0.000 1.141 7 L HN 0.292 nan 8.230 nan 0.000 0.494 8 A N 1.855 124.787 122.820 0.187 0.000 2.252 8 A HA 0.621 4.943 4.320 0.004 0.000 0.309 8 A C -0.380 177.330 177.584 0.211 0.000 1.285 8 A CA -0.453 51.750 52.037 0.277 0.000 0.900 8 A CB 0.673 19.911 19.000 0.397 0.000 1.157 8 A HN 0.516 nan 8.150 nan 0.000 0.536 9 V N 1.965 121.921 119.914 0.070 0.000 2.540 9 V HA 0.757 4.880 4.120 0.004 0.000 0.302 9 V C 0.378 176.238 176.094 -0.390 0.000 1.035 9 V CA -0.184 62.045 62.300 -0.118 0.000 0.873 9 V CB 1.536 33.288 31.823 -0.117 0.000 0.992 9 V HN 1.193 nan 8.190 nan 0.000 0.428 10 A N 4.041 126.565 122.820 -0.493 0.000 2.380 10 A HA 0.956 5.278 4.320 0.004 0.000 0.315 10 A C -1.222 176.190 177.584 -0.286 0.000 1.101 10 A CA -0.652 51.032 52.037 -0.588 0.000 0.771 10 A CB 2.117 20.596 19.000 -0.868 0.000 1.287 10 A HN 0.701 nan 8.150 nan 0.000 0.436 11 V N 1.830 121.626 119.914 -0.196 0.000 2.524 11 V HA 0.472 4.594 4.120 0.004 0.000 0.297 11 V C -0.785 175.270 176.094 -0.065 0.000 1.035 11 V CA -0.414 61.805 62.300 -0.135 0.000 0.867 11 V CB 1.511 33.261 31.823 -0.123 0.000 1.004 11 V HN 0.724 nan 8.190 nan 0.000 0.426 12 V N 4.339 124.205 119.914 -0.081 0.000 2.628 12 V HA 0.707 4.829 4.120 0.004 0.000 0.306 12 V C 0.181 176.258 176.094 -0.028 0.000 1.045 12 V CA -0.417 61.854 62.300 -0.049 0.000 0.905 12 V CB 1.783 33.497 31.823 -0.182 0.000 0.997 12 V HN 1.134 nan 8.190 nan 0.000 0.436 13 C N 1.572 120.885 119.300 0.022 0.000 3.277 13 C HA 0.747 5.209 4.460 0.004 0.000 0.367 13 C C 1.772 176.798 174.990 0.061 0.000 1.949 13 C CA 0.121 59.161 59.018 0.037 0.000 1.428 13 C CB 1.111 28.884 27.740 0.055 0.000 2.409 13 C HN 0.738 nan 8.230 nan 0.000 0.460 14 S N 0.229 115.978 115.700 0.081 0.000 2.309 14 S HA 0.084 4.557 4.470 0.004 0.000 0.206 14 S C 1.006 175.721 174.600 0.192 0.000 1.028 14 S CA 1.346 59.611 58.200 0.108 0.000 0.972 14 S CB -0.533 62.724 63.200 0.096 0.000 0.961 14 S HN 0.935 nan 8.310 nan 0.000 0.449 15 S N 1.752 117.579 115.700 0.212 0.000 2.565 15 S HA 0.387 4.859 4.470 0.004 0.000 0.274 15 S C -0.209 174.565 174.600 0.290 0.000 1.309 15 S CA -0.715 57.670 58.200 0.308 0.000 1.043 15 S CB 0.357 63.667 63.200 0.183 0.000 0.939 15 S HN 0.561 nan 8.310 nan 0.000 0.504 19 R N 1.364 121.893 120.500 0.047 0.000 2.134 19 R HA -0.108 4.234 4.340 0.004 0.000 0.248 19 R C 1.286 177.598 176.300 0.020 0.000 1.143 19 R CA 2.026 58.138 56.100 0.020 0.000 0.957 19 R CB -0.677 29.633 30.300 0.016 0.000 0.867 19 R HN 0.406 nan 8.270 nan 0.000 0.441 23 A N -0.195 122.646 122.820 0.035 0.000 2.044 23 A HA 0.082 4.405 4.320 0.004 0.000 0.213 23 A C 1.859 179.535 177.584 0.152 0.000 1.169 23 A CA 1.108 53.161 52.037 0.026 0.000 0.724 23 A CB -0.585 18.393 19.000 -0.036 0.000 0.840 23 A HN 0.313 nan 8.150 nan 0.000 0.463 24 H N 1.119 120.206 119.070 0.029 0.000 2.353 24 H HA -0.112 4.446 4.556 0.003 0.000 0.300 24 H C 1.796 177.156 175.328 0.053 0.000 1.090 24 H CA 1.805 57.866 56.048 0.021 0.000 1.327 24 H CB -0.513 29.246 29.762 -0.005 0.000 1.383 24 H HN 0.649 nan 8.280 nan 0.000 0.508 25 N N -1.282 117.497 118.700 0.131 0.000 2.043 25 N HA -0.169 4.573 4.740 0.004 0.000 0.193 25 N C 1.642 177.183 175.510 0.051 0.000 1.037 25 N CA 1.099 54.166 53.050 0.029 0.000 0.851 25 N CB -0.106 38.426 38.487 0.076 0.000 1.027 25 N HN 0.133 nan 8.380 nan 0.000 0.422 26 F N 1.158 121.077 119.950 -0.052 0.000 2.134 26 F HA -0.046 4.483 4.527 0.003 0.000 0.299 26 F C 2.020 177.844 175.800 0.041 0.000 1.097 26 F CA 0.842 58.808 58.000 -0.056 0.000 1.264 26 F CB -0.339 38.573 39.000 -0.146 0.000 1.001 26 F HN 0.064 nan 8.300 nan 0.000 0.479 27 L N -1.165 120.212 121.223 0.256 0.000 2.291 27 L HA -0.093 4.249 4.340 0.004 0.000 0.214 27 L C 2.514 179.567 176.870 0.305 0.000 1.120 27 L CA 0.778 55.788 54.840 0.283 0.000 0.799 27 L CB -0.796 41.347 42.059 0.140 0.000 0.925 27 L HN 0.111 nan 8.230 nan 0.000 0.446 28 A N 0.127 123.053 122.820 0.177 0.000 1.854 28 A HA -0.147 4.175 4.320 0.004 0.000 0.214 28 A C 2.317 179.914 177.584 0.022 0.000 1.192 28 A CA 1.131 53.223 52.037 0.092 0.000 0.611 28 A CB -0.241 18.747 19.000 -0.019 0.000 0.832 28 A HN 0.204 nan 8.150 nan 0.000 0.442 29 K N 0.140 120.518 120.400 -0.036 0.000 2.074 29 K HA -0.140 4.182 4.320 0.004 0.000 0.209 29 K C 0.955 177.520 176.600 -0.059 0.000 1.048 29 K CA 1.569 57.802 56.287 -0.090 0.000 0.926 29 K CB -0.195 32.187 32.500 -0.197 0.000 0.713 29 K HN 0.351 nan 8.250 nan 0.000 0.444 30 K N 0.045 120.448 120.400 0.005 0.000 2.627 30 K HA 0.051 4.374 4.320 0.004 0.000 0.212 30 K C 0.711 177.202 176.600 -0.181 0.000 1.041 30 K CA 0.376 56.653 56.287 -0.016 0.000 1.205 30 K CB 0.385 32.965 32.500 0.134 0.000 0.936 30 K HN 0.405 nan 8.250 nan 0.000 0.489 31 G N 1.137 109.862 108.800 -0.124 0.000 2.245 31 G HA2 -0.305 3.657 3.960 0.004 0.000 0.264 31 G HA3 -0.305 3.657 3.960 0.004 0.000 0.264 31 G C 0.119 174.922 174.900 -0.161 0.000 0.985 31 G CA -0.132 44.861 45.100 -0.178 0.000 0.625 31 G HN 0.290 nan 8.290 nan 0.000 0.536 32 F N 1.150 121.114 119.950 0.024 0.000 2.572 32 F HA 0.303 4.832 4.527 0.004 0.000 0.370 32 F C 1.091 176.921 175.800 0.050 0.000 1.103 32 F CA -0.067 57.953 58.000 0.033 0.000 1.286 32 F CB 0.428 39.447 39.000 0.031 0.000 1.105 32 F HN 0.122 nan 8.300 nan 0.000 0.583 33 N N 3.081 121.932 118.700 0.251 0.000 2.819 33 N HA 0.171 4.913 4.740 0.004 0.000 0.284 33 N C -1.197 174.424 175.510 0.185 0.000 1.196 33 N CA 0.011 53.174 53.050 0.188 0.000 1.114 33 N CB 0.039 38.625 38.487 0.166 0.000 1.437 33 N HN 0.404 nan 8.380 nan 0.000 0.518 34 V N 2.919 122.939 119.914 0.176 0.000 2.815 34 V HA 0.646 4.768 4.120 0.004 0.000 0.314 34 V C -0.551 175.541 176.094 -0.002 0.000 1.064 34 V CA -0.751 61.588 62.300 0.066 0.000 0.952 34 V CB 1.515 33.378 31.823 0.066 0.000 1.020 34 V HN 0.572 nan 8.190 nan 0.000 0.439 35 R N 2.861 123.198 120.500 -0.272 0.000 2.867 35 R HA 0.737 5.079 4.340 0.004 0.000 0.268 35 R C -1.057 174.828 176.300 -0.691 0.000 1.014 35 R CA -0.596 55.220 56.100 -0.474 0.000 0.946 35 R CB 2.048 32.304 30.300 -0.074 0.000 1.208 35 R HN 0.774 nan 8.270 nan 0.000 0.477 36 S N 0.482 115.704 115.700 -0.796 0.000 2.532 36 S HA 0.691 5.163 4.470 0.004 0.000 0.301 36 S C -1.133 173.188 174.600 -0.465 0.000 1.083 36 S CA -0.549 57.381 58.200 -0.450 0.000 1.025 36 S CB 0.975 64.034 63.200 -0.236 0.000 1.056 36 S HN 0.538 nan 8.310 nan 0.000 0.494 37 Y N -0.190 120.106 120.300 -0.007 0.000 2.655 37 Y HA 0.730 5.283 4.550 0.004 0.000 0.336 37 Y C 0.579 176.492 175.900 0.022 0.000 1.154 37 Y CA -0.688 57.443 58.100 0.052 0.000 1.055 37 Y CB 2.147 40.714 38.460 0.178 0.000 1.295 37 Y HN 1.093 nan 8.280 nan 0.000 0.465 38 G N -0.897 107.988 108.800 0.142 0.000 2.658 38 G HA2 0.515 4.477 3.960 0.004 0.000 0.292 38 G HA3 0.515 4.477 3.960 0.004 0.000 0.292 38 G C -0.176 174.682 174.900 -0.070 0.000 1.320 38 G CA -0.295 44.821 45.100 0.027 0.000 0.933 38 G HN 0.701 nan 8.290 nan 0.000 0.476 39 T N -2.836 111.707 114.554 -0.019 0.000 2.986 39 T HA 0.344 4.696 4.350 0.004 0.000 0.264 39 T C 1.258 175.976 174.700 0.031 0.000 0.964 39 T CA 0.720 62.813 62.100 -0.012 0.000 0.895 39 T CB 0.222 69.102 68.868 0.020 0.000 1.163 39 T HN 0.958 nan 8.240 nan 0.000 0.517 40 G N 1.048 109.927 108.800 0.131 0.000 2.690 40 G HA2 0.244 4.206 3.960 0.004 0.000 0.239 40 G HA3 0.244 4.206 3.960 0.004 0.000 0.239 40 G C 0.665 175.755 174.900 0.317 0.000 1.233 40 G CA -0.361 44.877 45.100 0.230 0.000 0.847 40 G HN 0.198 nan 8.290 nan 0.000 0.588 41 E N 0.260 120.599 120.200 0.232 0.000 2.208 41 E HA -0.015 4.337 4.350 0.004 0.000 0.193 41 E C 1.156 177.914 176.600 0.263 0.000 0.988 41 E CA 0.943 57.468 56.400 0.207 0.000 0.828 41 E CB 0.259 30.024 29.700 0.108 0.000 0.763 41 E HN 0.432 nan 8.360 nan 0.000 0.478 42 R N -1.553 119.074 120.500 0.212 0.000 2.929 42 R HA 0.435 4.778 4.340 0.004 0.000 0.259 42 R C -1.169 174.941 176.300 -0.317 0.000 1.141 42 R CA -0.720 55.325 56.100 -0.091 0.000 0.991 42 R CB 1.545 31.785 30.300 -0.100 0.000 1.287 42 R HN -0.231 nan 8.270 nan 0.000 0.450 43 V N 2.219 121.834 119.914 -0.498 0.000 2.334 43 V HA 0.334 4.456 4.120 0.004 0.000 0.281 43 V C -0.550 175.495 176.094 -0.081 0.000 1.016 43 V CA -0.491 61.597 62.300 -0.353 0.000 0.832 43 V CB 0.877 32.434 31.823 -0.444 0.000 0.999 43 V HN 0.643 nan 8.190 nan 0.000 0.439 44 K N 5.745 126.143 120.400 -0.003 0.000 2.295 44 K HA 0.981 5.303 4.320 0.004 0.000 0.239 44 K C -1.148 175.492 176.600 0.067 0.000 0.991 44 K CA -0.852 55.448 56.287 0.021 0.000 0.845 44 K CB 2.546 35.041 32.500 -0.009 0.000 1.197 44 K HN 0.427 nan 8.250 nan 0.000 0.441 45 L N -3.509 117.760 121.223 0.077 0.000 2.933 45 L HA 0.633 4.975 4.340 0.004 0.000 0.271 45 L C -2.942 173.983 176.870 0.092 0.000 1.071 45 L CA -2.015 52.884 54.840 0.098 0.000 0.938 45 L CB 0.234 42.383 42.059 0.149 0.000 1.534 45 L HN 0.500 nan 8.230 nan 0.000 0.396 46 P HA 0.478 nan 4.420 nan 0.000 0.287 46 P C -0.011 177.389 177.300 0.167 0.000 1.282 46 P CA 0.967 64.131 63.100 0.107 0.000 0.804 46 P CB -0.158 31.631 31.700 0.148 0.000 1.323 50 F N -0.755 119.199 119.950 0.007 0.000 2.844 50 F HA -0.156 4.372 4.527 0.002 0.000 0.288 50 F C 0.693 176.492 175.800 -0.002 0.000 0.732 50 F CA 1.795 59.800 58.000 0.008 0.000 1.378 50 F CB -0.972 38.036 39.000 0.013 0.000 1.597 50 F HN 0.905 nan 8.300 nan 0.000 0.376 51 D N -0.906 119.535 120.400 0.068 0.000 1.478 51 D HA 0.080 4.722 4.640 0.004 0.000 0.685 51 D C -0.460 175.839 176.300 -0.002 0.000 0.911 51 D CA 0.687 54.711 54.000 0.039 0.000 1.182 51 D CB 0.186 41.017 40.800 0.051 0.000 2.087 51 D HN 0.180 nan 8.370 nan 0.000 0.404 52 K N 1.782 122.174 120.400 -0.015 0.000 2.613 52 K HA 0.504 4.826 4.320 0.004 0.000 0.248 52 K C -2.509 174.070 176.600 -0.036 0.000 0.959 52 K CA -1.294 54.976 56.287 -0.029 0.000 0.855 52 K CB 3.289 35.772 32.500 -0.029 0.000 1.143 52 K HN 0.034 nan 8.250 nan 0.000 0.437 53 P HA 0.377 nan 4.420 nan 0.000 0.346 53 P C -1.133 176.152 177.300 -0.024 0.000 1.263 53 P CA -0.765 62.322 63.100 -0.021 0.000 0.777 53 P CB 0.782 32.461 31.700 -0.035 0.000 1.541 54 N N -1.627 117.064 118.700 -0.016 0.000 2.238 54 N HA 0.548 5.290 4.740 0.004 0.000 0.302 54 N C -1.213 174.147 175.510 -0.250 0.000 1.072 54 N CA -0.649 52.341 53.050 -0.100 0.000 0.792 54 N CB 2.031 40.569 38.487 0.085 0.000 1.425 54 N HN 0.050 nan 8.380 nan 0.000 0.478 55 V N 0.822 120.378 119.914 -0.598 0.000 2.925 55 V HA 0.618 4.740 4.120 0.004 0.000 0.311 55 V C -1.209 174.227 176.094 -1.096 0.000 1.104 55 V CA -0.758 61.189 62.300 -0.588 0.000 0.954 55 V CB 1.081 32.722 31.823 -0.303 0.000 1.022 55 V HN 0.623 nan 8.190 nan 0.000 0.427 56 Y N -0.056 120.142 120.300 -0.170 0.000 2.705 56 Y HA 0.658 5.209 4.550 0.003 0.000 0.332 56 Y C 0.026 175.757 175.900 -0.281 0.000 1.157 56 Y CA -0.975 57.008 58.100 -0.195 0.000 1.091 56 Y CB 1.139 39.479 38.460 -0.200 0.000 1.301 56 Y HN 0.671 nan 8.280 nan 0.000 0.488 57 E N 0.512 120.658 120.200 -0.090 0.000 2.232 57 E HA 0.267 4.619 4.350 0.004 0.000 0.264 57 E C -1.460 174.998 176.600 -0.236 0.000 0.973 57 E CA -0.633 55.670 56.400 -0.162 0.000 0.849 57 E CB 1.065 30.748 29.700 -0.029 0.000 1.198 57 E HN 0.533 nan 8.360 nan 0.000 0.407 58 F N 1.658 121.620 119.950 0.019 0.000 2.659 58 F HA 0.340 4.870 4.527 0.005 0.000 0.360 58 F C 1.209 177.002 175.800 -0.012 0.000 1.218 58 F CA 0.763 58.762 58.000 -0.001 0.000 1.317 58 F CB 0.324 39.340 39.000 0.028 0.000 1.697 58 F HN 0.641 nan 8.300 nan 0.000 0.637 59 G N -0.644 108.192 108.800 0.059 0.000 4.260 59 G HA2 -0.078 3.884 3.960 0.004 0.000 0.164 59 G HA3 -0.078 3.884 3.960 0.004 0.000 0.164 59 G C 0.103 174.989 174.900 -0.024 0.000 0.955 59 G CA -0.407 44.715 45.100 0.038 0.000 0.797 59 G HN 0.195 nan 8.290 nan 0.000 0.516 60 T N 3.198 117.709 114.554 -0.072 0.000 2.765 60 T HA 0.255 4.607 4.350 0.004 0.000 0.284 60 T C 0.488 175.092 174.700 -0.161 0.000 0.946 60 T CA 0.219 62.258 62.100 -0.102 0.000 1.185 60 T CB 0.845 69.642 68.868 -0.118 0.000 0.887 60 T HN 0.197 nan 8.240 nan 0.000 0.532 61 K N 2.606 122.957 120.400 -0.083 0.000 2.561 61 K HA -0.048 4.274 4.320 0.004 0.000 0.280 61 K C 0.558 177.116 176.600 -0.070 0.000 0.975 61 K CA 0.174 56.438 56.287 -0.039 0.000 1.024 61 K CB 0.272 32.771 32.500 -0.000 0.000 0.883 61 K HN 0.577 nan 8.250 nan 0.000 0.496 62 Y N 1.180 121.453 120.300 -0.045 0.000 2.274 62 Y HA -0.259 4.293 4.550 0.003 0.000 0.290 62 Y C 2.496 178.370 175.900 -0.044 0.000 1.145 62 Y CA 1.620 59.690 58.100 -0.051 0.000 1.203 62 Y CB -0.078 38.374 38.460 -0.013 0.000 0.984 62 Y HN 0.755 nan 8.280 nan 0.000 0.533 63 E N 0.705 120.978 120.200 0.122 0.000 2.058 63 E HA -0.271 4.081 4.350 0.004 0.000 0.194 63 E C 1.193 177.802 176.600 0.014 0.000 0.997 63 E CA 1.895 58.308 56.400 0.020 0.000 0.801 63 E CB -0.199 29.485 29.700 -0.027 0.000 0.746 63 E HN 0.456 nan 8.360 nan 0.000 0.450 64 D N 0.444 120.833 120.400 -0.019 0.000 2.149 64 D HA -0.160 4.482 4.640 0.004 0.000 0.198 64 D C 1.938 178.181 176.300 -0.094 0.000 0.990 64 D CA 1.260 55.233 54.000 -0.045 0.000 0.839 64 D CB -0.004 40.762 40.800 -0.056 0.000 0.948 64 D HN 0.282 nan 8.370 nan 0.000 0.460 65 I N -0.106 120.354 120.570 -0.184 0.000 2.163 65 I HA -0.245 3.927 4.170 0.004 0.000 0.240 65 I C 2.138 178.167 176.117 -0.148 0.000 1.081 65 I CA 1.028 62.104 61.300 -0.375 0.000 1.353 65 I CB -1.364 36.334 38.000 -0.504 0.000 1.054 65 I HN 0.097 nan 8.210 nan 0.000 0.407 66 Y N 2.238 122.449 120.300 -0.148 0.000 2.062 66 Y HA -0.359 4.194 4.550 0.004 0.000 0.276 66 Y C 3.026 178.869 175.900 -0.095 0.000 1.189 66 Y CA 2.597 60.642 58.100 -0.093 0.000 1.130 66 Y CB -0.547 37.886 38.460 -0.045 0.000 0.959 66 Y HN 0.058 nan 8.280 nan 0.000 0.499 67 R N 0.224 120.849 120.500 0.208 0.000 2.122 67 R HA -0.247 4.095 4.340 0.004 0.000 0.236 67 R C 2.187 178.498 176.300 0.019 0.000 1.129 67 R CA 2.306 58.476 56.100 0.117 0.000 0.925 67 R CB -0.873 29.459 30.300 0.054 0.000 0.850 67 R HN 0.404 nan 8.270 nan 0.000 0.431 68 D N -0.143 120.242 120.400 -0.026 0.000 2.126 68 D HA -0.179 4.464 4.640 0.004 0.000 0.190 68 D C 1.895 178.124 176.300 -0.118 0.000 1.001 68 D CA 1.330 55.306 54.000 -0.041 0.000 0.841 68 D CB -0.113 40.689 40.800 0.003 0.000 0.949 68 D HN 0.171 nan 8.370 nan 0.000 0.446 69 L N 0.922 121.992 121.223 -0.255 0.000 2.081 69 L HA -0.157 4.186 4.340 0.004 0.000 0.212 69 L C 2.373 179.081 176.870 -0.270 0.000 1.080 69 L CA 1.366 55.888 54.840 -0.530 0.000 0.754 69 L CB -1.428 40.125 42.059 -0.843 0.000 0.893 69 L HN 0.236 nan 8.230 nan 0.000 0.433 70 E N -0.013 120.104 120.200 -0.140 0.000 2.033 70 E HA -0.214 4.138 4.350 0.004 0.000 0.199 70 E C 2.235 178.843 176.600 0.013 0.000 1.011 70 E CA 2.115 58.497 56.400 -0.031 0.000 0.815 70 E CB 0.127 29.834 29.700 0.012 0.000 0.755 70 E HN 0.552 nan 8.360 nan 0.000 0.451 71 S N 0.975 116.679 115.700 0.006 0.000 2.368 71 S HA -0.175 4.297 4.470 0.004 0.000 0.225 71 S C 1.730 176.350 174.600 0.032 0.000 1.030 71 S CA 1.136 59.349 58.200 0.021 0.000 0.999 71 S CB -0.316 62.894 63.200 0.016 0.000 0.844 71 S HN 0.185 nan 8.310 nan 0.000 0.459 72 K N 0.958 121.369 120.400 0.019 0.000 2.001 72 K HA -0.080 4.242 4.320 0.004 0.000 0.214 72 K C 0.198 176.867 176.600 0.116 0.000 1.050 72 K CA 1.600 57.919 56.287 0.054 0.000 0.934 72 K CB -0.131 32.393 32.500 0.041 0.000 0.718 72 K HN 0.327 nan 8.250 nan 0.000 0.443 73 D N -0.899 119.610 120.400 0.182 0.000 2.686 73 D HA 0.024 4.666 4.640 0.004 0.000 0.229 73 D C -0.245 176.250 176.300 0.325 0.000 1.391 73 D CA -0.101 54.040 54.000 0.235 0.000 0.948 73 D CB 0.233 41.177 40.800 0.240 0.000 1.513 73 D HN -0.028 nan 8.370 nan 0.000 0.522 74 K N 1.265 121.774 120.400 0.183 0.000 2.442 74 K HA -0.123 4.199 4.320 0.004 0.000 0.198 74 K C 1.331 178.026 176.600 0.157 0.000 1.044 74 K CA 0.861 57.237 56.287 0.149 0.000 0.948 74 K CB 0.403 32.946 32.500 0.073 0.000 0.762 74 K HN 0.252 nan 8.250 nan 0.000 0.472 75 E N 0.394 120.692 120.200 0.163 0.000 2.004 75 E HA -0.173 4.179 4.350 0.004 0.000 0.192 75 E C 1.619 178.288 176.600 0.115 0.000 0.987 75 E CA 1.039 57.510 56.400 0.118 0.000 0.822 75 E CB -0.519 29.248 29.700 0.111 0.000 0.779 75 E HN 0.271 nan 8.360 nan 0.000 0.458 76 F N 1.134 121.073 119.950 -0.019 0.000 2.045 76 F HA -0.303 4.227 4.527 0.005 0.000 0.297 76 F C 2.069 177.769 175.800 -0.166 0.000 1.114 76 F CA 1.815 59.729 58.000 -0.144 0.000 1.207 76 F CB -0.729 38.096 39.000 -0.291 0.000 0.964 76 F HN 0.143 nan 8.300 nan 0.000 0.486 77 Y N 0.519 120.969 120.300 0.250 0.000 2.797 77 Y HA -0.140 4.411 4.550 0.001 0.000 0.307 77 Y C 2.223 178.118 175.900 -0.010 0.000 1.168 77 Y CA 0.998 59.171 58.100 0.121 0.000 1.388 77 Y CB -1.225 37.285 38.460 0.083 0.000 0.985 77 Y HN 0.261 nan 8.280 nan 0.000 0.545 78 T N -5.230 109.354 114.554 0.050 0.000 3.156 78 T HA -0.039 4.314 4.350 0.004 0.000 0.236 78 T C 1.697 176.372 174.700 -0.043 0.000 0.978 78 T CA 0.332 62.442 62.100 0.016 0.000 1.240 78 T CB -0.308 68.568 68.868 0.014 0.000 0.951 78 T HN -0.033 nan 8.240 nan 0.000 0.420 79 Q N 2.751 122.480 119.800 -0.118 0.000 2.142 79 Q HA -0.152 4.190 4.340 0.004 0.000 0.213 79 Q C 1.919 177.810 176.000 -0.182 0.000 1.004 79 Q CA 2.086 57.787 55.803 -0.171 0.000 0.883 79 Q CB -0.634 27.940 28.738 -0.272 0.000 0.939 79 Q HN 0.829 nan 8.270 nan 0.000 0.413 80 N N -0.920 117.626 118.700 -0.257 0.000 2.421 80 N HA 0.016 4.759 4.740 0.004 0.000 0.201 80 N C 0.952 176.438 175.510 -0.039 0.000 1.198 80 N CA 1.037 53.982 53.050 -0.174 0.000 0.838 80 N CB 0.136 38.483 38.487 -0.234 0.000 1.011 80 N HN 0.336 nan 8.380 nan 0.000 0.463 81 G N 0.696 109.487 108.800 -0.015 0.000 2.435 81 G HA2 -0.385 3.577 3.960 0.004 0.000 0.245 81 G HA3 -0.385 3.577 3.960 0.004 0.000 0.245 81 G C 0.821 175.777 174.900 0.092 0.000 1.073 81 G CA 0.400 45.520 45.100 0.033 0.000 0.638 81 G HN 0.333 nan 8.290 nan 0.000 0.521 82 L N 0.589 121.879 121.223 0.113 0.000 2.077 82 L HA -0.225 4.118 4.340 0.004 0.000 0.231 82 L C 2.973 179.910 176.870 0.113 0.000 1.100 82 L CA 3.048 57.988 54.840 0.167 0.000 0.819 82 L CB -1.152 41.105 42.059 0.329 0.000 0.913 82 L HN 0.575 nan 8.230 nan 0.000 0.446 83 L N -1.678 119.581 121.223 0.060 0.000 2.056 83 L HA -0.169 4.173 4.340 0.004 0.000 0.207 83 L C 1.830 178.721 176.870 0.035 0.000 1.078 83 L CA 0.483 55.253 54.840 -0.116 0.000 0.749 83 L CB -0.581 41.338 42.059 -0.233 0.000 0.901 83 L HN 0.418 nan 8.230 nan 0.000 0.433 87 D N 0.912 121.473 120.400 0.268 0.000 2.117 87 D HA -0.210 4.432 4.640 0.004 0.000 0.197 87 D C 2.091 178.372 176.300 -0.032 0.000 0.987 87 D CA 1.295 55.356 54.000 0.102 0.000 0.829 87 D CB 0.173 41.041 40.800 0.114 0.000 0.961 87 D HN 0.015 nan 8.370 nan 0.000 0.460 88 R N 0.404 120.901 120.500 -0.004 0.000 2.159 88 R HA -0.087 4.256 4.340 0.004 0.000 0.237 88 R C 1.093 177.325 176.300 -0.114 0.000 1.131 88 R CA 1.009 57.096 56.100 -0.023 0.000 0.982 88 R CB -0.496 29.862 30.300 0.096 0.000 0.868 88 R HN 0.343 nan 8.270 nan 0.000 0.453 89 N N 0.803 119.391 118.700 -0.186 0.000 2.368 89 N HA -0.100 4.643 4.740 0.004 0.000 0.176 89 N C 1.733 176.964 175.510 -0.465 0.000 1.021 89 N CA 0.758 53.531 53.050 -0.462 0.000 0.888 89 N CB -0.259 37.718 38.487 -0.850 0.000 0.995 89 N HN 0.407 nan 8.380 nan 0.000 0.437 90 R N 1.647 122.005 120.500 -0.238 0.000 2.200 90 R HA -0.013 4.329 4.340 0.004 0.000 0.234 90 R C 1.149 177.377 176.300 -0.121 0.000 1.127 90 R CA 1.048 57.078 56.100 -0.117 0.000 0.989 90 R CB -0.249 29.996 30.300 -0.092 0.000 0.869 90 R HN 0.146 nan 8.270 nan 0.000 0.459 91 R N 0.229 120.639 120.500 -0.150 0.000 2.297 91 R HA 0.231 4.574 4.340 0.004 0.000 0.197 91 R C 1.557 177.769 176.300 -0.146 0.000 0.943 91 R CA 0.504 56.527 56.100 -0.129 0.000 1.038 91 R CB 0.144 30.371 30.300 -0.121 0.000 0.957 91 R HN 0.344 nan 8.270 nan 0.000 0.484 92 I N -0.666 119.789 120.570 -0.192 0.000 3.132 92 I HA 0.096 4.268 4.170 0.004 0.000 0.255 92 I C 0.821 176.866 176.117 -0.120 0.000 1.118 92 I CA 0.360 61.526 61.300 -0.223 0.000 1.463 92 I CB 0.173 37.950 38.000 -0.371 0.000 1.356 92 I HN -0.097 nan 8.210 nan 0.000 0.463 93 K N 0.262 120.618 120.400 -0.074 0.000 2.349 93 K HA 0.320 4.643 4.320 0.004 0.000 0.243 93 K C 0.172 176.845 176.600 0.122 0.000 1.058 93 K CA -0.622 55.702 56.287 0.062 0.000 0.871 93 K CB 2.689 35.287 32.500 0.164 0.000 1.337 93 K HN -0.295 nan 8.250 nan 0.000 0.469 94 K N 0.093 120.591 120.400 0.163 0.000 2.099 94 K HA 0.050 4.372 4.320 0.004 0.000 0.203 94 K C 0.324 177.086 176.600 0.270 0.000 1.047 94 K CA 1.060 57.447 56.287 0.166 0.000 0.963 94 K CB 0.098 32.650 32.500 0.088 0.000 0.759 94 K HN 0.682 nan 8.250 nan 0.000 0.451 95 C N -0.765 118.659 119.300 0.207 0.000 3.171 95 C HA 0.666 5.128 4.460 0.004 0.000 0.308 95 C C -2.814 172.172 174.990 -0.006 0.000 1.334 95 C CA -2.474 56.508 59.018 -0.059 0.000 1.473 95 C CB 1.709 29.413 27.740 -0.061 0.000 1.866 95 C HN 0.229 nan 8.230 nan 0.000 0.465 96 P HA 0.297 nan 4.420 nan 0.000 0.282 96 P C -0.563 176.892 177.300 0.258 0.000 1.262 96 P CA 0.693 63.846 63.100 0.087 0.000 0.773 96 P CB 0.681 32.405 31.700 0.040 0.000 0.879 97 E N 2.531 122.814 120.200 0.138 0.000 2.319 97 E HA 0.293 4.645 4.350 0.004 0.000 0.268 97 E C 0.116 176.673 176.600 -0.072 0.000 1.050 97 E CA -0.724 55.725 56.400 0.081 0.000 0.878 97 E CB 1.288 30.992 29.700 0.007 0.000 1.066 97 E HN 0.333 nan 8.360 nan 0.000 0.406 98 R N 2.062 122.443 120.500 -0.199 0.000 2.229 98 R HA 0.096 4.438 4.340 0.004 0.000 0.328 98 R C 0.503 176.752 176.300 -0.084 0.000 1.009 98 R CA -0.277 55.528 56.100 -0.492 0.000 0.864 98 R CB 0.365 30.315 30.300 -0.583 0.000 1.085 98 R HN 0.593 nan 8.270 nan 0.000 0.453 99 F N 3.346 123.225 119.950 -0.119 0.000 2.043 99 F HA -0.316 4.213 4.527 0.003 0.000 0.297 99 F C 1.609 177.185 175.800 -0.374 0.000 1.118 99 F CA 2.088 59.947 58.000 -0.235 0.000 1.202 99 F CB 0.098 38.928 39.000 -0.283 0.000 0.965 99 F HN 0.645 nan 8.300 nan 0.000 0.482 100 Q N 0.195 119.642 119.800 -0.588 0.000 2.217 100 Q HA -0.223 4.119 4.340 0.004 0.000 0.209 100 Q C 1.633 177.428 176.000 -0.342 0.000 0.988 100 Q CA 1.983 57.274 55.803 -0.854 0.000 0.878 100 Q CB -0.619 27.948 28.738 -0.284 0.000 0.909 100 Q HN 0.467 nan 8.270 nan 0.000 0.424 101 D N -0.660 119.594 120.400 -0.245 0.000 2.323 101 D HA -0.024 4.618 4.640 0.004 0.000 0.209 101 D C 0.394 176.622 176.300 -0.120 0.000 0.973 101 D CA 0.573 54.508 54.000 -0.107 0.000 0.874 101 D CB -0.202 40.571 40.800 -0.045 0.000 0.930 101 D HN 0.126 nan 8.370 nan 0.000 0.521 102 T N 0.182 114.593 114.554 -0.239 0.000 2.900 102 T HA 0.040 4.392 4.350 0.004 0.000 0.307 102 T C 0.944 175.528 174.700 -0.193 0.000 1.065 102 T CA -0.025 61.978 62.100 -0.161 0.000 1.105 102 T CB 0.525 69.257 68.868 -0.226 0.000 0.979 102 T HN -0.200 nan 8.240 nan 0.000 0.544 103 K N 2.412 122.738 120.400 -0.122 0.000 2.402 103 K HA 0.225 4.547 4.320 0.004 0.000 0.204 103 K C 0.162 176.639 176.600 -0.205 0.000 1.056 103 K CA -0.038 56.168 56.287 -0.135 0.000 1.069 103 K CB 0.726 33.177 32.500 -0.082 0.000 0.888 103 K HN 0.647 nan 8.250 nan 0.000 0.546 104 E N 2.064 122.118 120.200 -0.242 0.000 2.301 104 E HA 0.145 4.497 4.350 0.004 0.000 0.275 104 E C -0.150 175.952 176.600 -0.831 0.000 1.030 104 E CA -0.051 56.105 56.400 -0.407 0.000 0.852 104 E CB 1.133 30.706 29.700 -0.211 0.000 1.060 104 E HN 0.080 nan 8.360 nan 0.000 0.401 105 Q N 1.878 121.131 119.800 -0.911 0.000 2.266 105 Q HA 0.511 4.853 4.340 0.004 0.000 0.261 105 Q C -0.810 174.636 176.000 -0.924 0.000 0.985 105 Q CA -0.492 54.684 55.803 -1.044 0.000 0.873 105 Q CB 1.250 29.370 28.738 -1.030 0.000 1.306 105 Q HN 0.332 nan 8.270 nan 0.000 0.447 106 F N -0.597 119.438 119.950 0.140 0.000 2.814 106 F HA 0.359 4.888 4.527 0.004 0.000 0.353 106 F C 0.761 176.707 175.800 0.244 0.000 1.177 106 F CA -0.837 57.274 58.000 0.184 0.000 1.036 106 F CB 0.890 39.999 39.000 0.182 0.000 1.455 106 F HN 0.412 nan 8.300 nan 0.000 0.520 107 D N -0.210 120.427 120.400 0.394 0.000 2.716 107 D HA 0.222 4.864 4.640 0.004 0.000 0.273 107 D C -0.120 176.298 176.300 0.198 0.000 1.024 107 D CA 1.105 55.258 54.000 0.256 0.000 0.944 107 D CB 0.841 41.733 40.800 0.153 0.000 1.186 107 D HN 0.061 nan 8.370 nan 0.000 0.485 108 I N 2.566 123.212 120.570 0.127 0.000 2.355 108 I HA 0.156 4.329 4.170 0.004 0.000 0.288 108 I C -0.492 175.637 176.117 0.021 0.000 0.999 108 I CA -0.469 60.855 61.300 0.041 0.000 1.163 108 I CB 1.825 39.779 38.000 -0.075 0.000 1.316 108 I HN -0.131 nan 8.210 nan 0.000 0.454 109 I N 7.438 128.031 120.570 0.040 0.000 2.297 109 I HA 0.309 4.481 4.170 0.004 0.000 0.291 109 I C -0.026 176.040 176.117 -0.084 0.000 1.033 109 I CA -0.555 60.723 61.300 -0.036 0.000 1.253 109 I CB 1.040 39.029 38.000 -0.019 0.000 1.396 109 I HN 0.101 nan 8.210 nan 0.000 0.476 110 V N 6.506 126.340 119.914 -0.133 0.000 2.439 110 V HA 0.440 4.562 4.120 0.004 0.000 0.282 110 V C 0.543 176.559 176.094 -0.129 0.000 1.039 110 V CA -0.307 61.914 62.300 -0.132 0.000 0.913 110 V CB 1.922 33.655 31.823 -0.149 0.000 0.983 110 V HN 0.902 nan 8.190 nan 0.000 0.460 111 T N 1.237 115.722 114.554 -0.114 0.000 2.885 111 T HA 0.504 4.856 4.350 0.004 0.000 0.285 111 T C 0.554 175.209 174.700 -0.076 0.000 1.019 111 T CA -0.211 61.835 62.100 -0.090 0.000 1.010 111 T CB 1.749 70.590 68.868 -0.045 0.000 1.022 111 T HN 0.566 nan 8.240 nan 0.000 0.466 112 V N -1.728 118.158 119.914 -0.047 0.000 3.647 112 V HA 0.430 4.552 4.120 0.004 0.000 0.279 112 V C 0.364 176.448 176.094 -0.015 0.000 1.314 112 V CA 0.292 62.573 62.300 -0.033 0.000 1.125 112 V CB -1.077 30.735 31.823 -0.019 0.000 0.907 112 V HN 1.020 nan 8.190 nan 0.000 0.434 113 E N -0.376 119.823 120.200 -0.002 0.000 2.383 113 E HA 0.296 4.648 4.350 0.004 0.000 0.275 113 E C 0.575 177.201 176.600 0.044 0.000 0.918 113 E CA -0.460 55.950 56.400 0.018 0.000 0.764 113 E CB 2.116 31.833 29.700 0.027 0.000 1.252 113 E HN 0.142 nan 8.360 nan 0.000 0.449 114 E N 2.428 122.658 120.200 0.051 0.000 2.110 114 E HA -0.222 4.131 4.350 0.004 0.000 0.193 114 E C 1.881 178.564 176.600 0.137 0.000 0.988 114 E CA 1.489 57.949 56.400 0.100 0.000 0.804 114 E CB 0.143 29.888 29.700 0.076 0.000 0.745 114 E HN 0.532 nan 8.360 nan 0.000 0.458 115 R N 0.107 120.655 120.500 0.080 0.000 2.073 115 R HA -0.075 4.267 4.340 0.004 0.000 0.229 115 R C 2.167 178.500 176.300 0.055 0.000 1.120 115 R CA 1.394 57.529 56.100 0.059 0.000 0.967 115 R CB -0.746 29.578 30.300 0.041 0.000 0.862 115 R HN 0.011 nan 8.270 nan 0.000 0.436 116 V N 1.347 121.295 119.914 0.056 0.000 2.282 116 V HA -0.306 3.816 4.120 0.004 0.000 0.249 116 V C 2.373 178.491 176.094 0.041 0.000 1.057 116 V CA 2.112 64.431 62.300 0.031 0.000 1.032 116 V CB -1.076 30.756 31.823 0.015 0.000 0.645 116 V HN 0.346 nan 8.190 nan 0.000 0.447 117 Y N 1.976 122.235 120.300 -0.068 0.000 2.014 117 Y HA -0.334 4.218 4.550 0.003 0.000 0.272 117 Y C 2.410 178.275 175.900 -0.059 0.000 1.164 117 Y CA 2.094 60.148 58.100 -0.076 0.000 1.114 117 Y CB -0.985 37.444 38.460 -0.051 0.000 0.961 117 Y HN 0.340 nan 8.280 nan 0.000 0.489 118 D N 0.091 120.374 120.400 -0.195 0.000 2.133 118 D HA -0.205 4.437 4.640 0.004 0.000 0.192 118 D C 2.242 178.453 176.300 -0.148 0.000 1.001 118 D CA 1.658 55.494 54.000 -0.273 0.000 0.844 118 D CB -0.669 40.055 40.800 -0.127 0.000 0.944 118 D HN 0.380 nan 8.370 nan 0.000 0.447 119 L N 0.300 121.485 121.223 -0.063 0.000 2.265 119 L HA -0.110 4.232 4.340 0.004 0.000 0.215 119 L C 2.118 178.993 176.870 0.008 0.000 1.117 119 L CA 1.015 55.847 54.840 -0.013 0.000 0.782 119 L CB -0.177 41.886 42.059 0.006 0.000 0.914 119 L HN -0.097 nan 8.230 nan 0.000 0.441 120 V N -2.003 117.878 119.914 -0.056 0.000 2.300 120 V HA -0.068 4.054 4.120 0.004 0.000 0.241 120 V C 1.622 177.724 176.094 0.013 0.000 1.034 120 V CA 0.434 62.696 62.300 -0.064 0.000 1.021 120 V CB -0.097 31.568 31.823 -0.263 0.000 0.662 120 V HN 0.029 nan 8.190 nan 0.000 0.458 129 S N 0.329 116.062 115.700 0.056 0.000 2.537 129 S HA 0.359 4.831 4.470 0.004 0.000 0.270 129 S C -0.260 174.366 174.600 0.044 0.000 1.142 129 S CA -0.106 58.124 58.200 0.049 0.000 0.870 129 S CB 1.147 64.390 63.200 0.071 0.000 1.112 129 S HN 0.565 nan 8.310 nan 0.000 0.466 130 V N 1.420 121.349 119.914 0.024 0.000 3.299 130 V HA 0.409 4.531 4.120 0.004 0.000 0.369 130 V C -0.107 176.002 176.094 0.024 0.000 1.245 130 V CA 0.782 63.091 62.300 0.016 0.000 1.459 130 V CB -1.285 30.541 31.823 0.005 0.000 1.203 130 V HN 0.714 nan 8.190 nan 0.000 0.451 131 D N -0.011 120.418 120.400 0.049 0.000 2.461 131 D HA 0.126 4.768 4.640 0.004 0.000 0.266 131 D C 0.648 177.003 176.300 0.092 0.000 1.085 131 D CA 0.030 54.067 54.000 0.061 0.000 0.887 131 D CB -0.058 40.781 40.800 0.065 0.000 1.309 131 D HN 0.507 nan 8.370 nan 0.000 0.498 132 N N 1.684 120.453 118.700 0.115 0.000 2.664 132 N HA -0.209 4.533 4.740 0.004 0.000 0.296 132 N C -1.125 174.521 175.510 0.226 0.000 1.153 132 N CA 0.455 53.585 53.050 0.133 0.000 0.765 132 N CB -0.345 38.136 38.487 -0.010 0.000 0.962 132 N HN 0.286 nan 8.380 nan 0.000 0.564 133 R N 1.530 122.242 120.500 0.354 0.000 2.637 133 R HA 0.703 5.045 4.340 0.004 0.000 0.291 133 R C -2.767 173.777 176.300 0.406 0.000 0.963 133 R CA -1.953 54.364 56.100 0.362 0.000 0.901 133 R CB 1.975 32.461 30.300 0.311 0.000 1.160 133 R HN 0.103 nan 8.270 nan 0.000 0.457 134 P HA 0.152 nan 4.420 nan 0.000 0.281 134 P C -0.992 176.281 177.300 -0.046 0.000 1.249 134 P CA -0.510 62.523 63.100 -0.112 0.000 0.810 134 P CB 1.755 33.473 31.700 0.030 0.000 1.008 135 V N 3.421 123.180 119.914 -0.258 0.000 2.697 135 V HA 0.323 4.445 4.120 0.004 0.000 0.300 135 V C -1.396 174.659 176.094 -0.063 0.000 1.115 135 V CA -0.569 61.718 62.300 -0.023 0.000 0.912 135 V CB 1.160 32.910 31.823 -0.122 0.000 1.024 135 V HN 0.535 nan 8.190 nan 0.000 0.431 136 H N 4.654 123.710 119.070 -0.024 0.000 2.548 136 H HA 0.637 5.195 4.556 0.004 0.000 0.331 136 H C -0.161 175.189 175.328 0.037 0.000 1.093 136 H CA -0.402 55.673 56.048 0.045 0.000 1.367 136 H CB 1.734 31.513 29.762 0.030 0.000 1.455 136 H HN 0.499 nan 8.280 nan 0.000 0.519 137 V N 5.441 125.466 119.914 0.184 0.000 2.326 137 V HA 0.249 4.371 4.120 0.004 0.000 0.281 137 V C -0.296 175.866 176.094 0.113 0.000 1.015 137 V CA -0.645 61.733 62.300 0.130 0.000 0.823 137 V CB 0.359 32.281 31.823 0.165 0.000 1.009 137 V HN 0.504 nan 8.190 nan 0.000 0.436 138 L N 4.034 125.251 121.223 -0.011 0.000 2.307 138 L HA 0.610 4.952 4.340 0.004 0.000 0.284 138 L C -0.088 176.650 176.870 -0.219 0.000 1.023 138 L CA -0.448 54.323 54.840 -0.114 0.000 0.810 138 L CB 1.494 43.477 42.059 -0.128 0.000 1.231 138 L HN 0.615 nan 8.230 nan 0.000 0.423 139 N N 1.902 120.362 118.700 -0.399 0.000 2.399 139 N HA 0.606 5.348 4.740 0.004 0.000 0.295 139 N C -1.418 173.957 175.510 -0.225 0.000 1.048 139 N CA -0.504 52.318 53.050 -0.380 0.000 0.886 139 N CB 1.888 39.947 38.487 -0.714 0.000 1.185 139 N HN 0.341 nan 8.380 nan 0.000 0.487 140 V N 2.945 122.779 119.914 -0.134 0.000 2.443 140 V HA 0.200 4.322 4.120 0.004 0.000 0.272 140 V C -0.791 175.276 176.094 -0.045 0.000 1.002 140 V CA -0.981 61.278 62.300 -0.069 0.000 0.840 140 V CB 0.842 32.642 31.823 -0.038 0.000 1.042 140 V HN 0.778 nan 8.190 nan 0.000 0.446 141 D N 2.560 122.937 120.400 -0.038 0.000 2.667 141 D HA 0.124 4.767 4.640 0.004 0.000 0.226 141 D C 0.050 176.343 176.300 -0.011 0.000 1.137 141 D CA 0.972 54.961 54.000 -0.019 0.000 0.855 141 D CB 1.889 42.683 40.800 -0.011 0.000 1.194 141 D HN 0.491 nan 8.370 nan 0.000 0.492 142 V N 1.985 121.895 119.914 -0.006 0.000 2.781 142 V HA 0.100 4.222 4.120 0.004 0.000 0.289 142 V C -0.644 175.452 176.094 0.003 0.000 1.275 142 V CA -0.810 61.488 62.300 -0.004 0.000 0.936 142 V CB 1.615 33.431 31.823 -0.011 0.000 1.074 142 V HN 0.312 nan 8.190 nan 0.000 0.444 143 V N 4.571 124.489 119.914 0.007 0.000 2.788 143 V HA 0.107 4.230 4.120 0.004 0.000 0.307 143 V C 0.787 176.891 176.094 0.016 0.000 1.069 143 V CA 0.605 62.913 62.300 0.014 0.000 1.173 143 V CB 0.909 32.741 31.823 0.016 0.000 0.925 143 V HN 1.051 nan 8.190 nan 0.000 0.492 144 D N 4.176 124.589 120.400 0.023 0.000 2.558 144 D HA 0.260 4.902 4.640 0.004 0.000 0.221 144 D C -0.194 176.124 176.300 0.030 0.000 1.143 144 D CA -0.119 53.897 54.000 0.027 0.000 1.010 144 D CB -0.501 40.315 40.800 0.028 0.000 1.068 144 D HN 0.825 nan 8.370 nan 0.000 0.511 145 N N -0.239 118.478 118.700 0.028 0.000 2.710 145 N HA 0.366 5.108 4.740 0.004 0.000 0.257 145 N C 0.596 176.120 175.510 0.024 0.000 1.327 145 N CA -0.427 52.643 53.050 0.033 0.000 0.861 145 N CB 0.799 39.309 38.487 0.038 0.000 1.532 145 N HN -0.087 nan 8.380 nan 0.000 0.499 146 A N 0.445 123.281 122.820 0.026 0.000 1.915 146 A HA -0.311 4.011 4.320 0.004 0.000 0.220 146 A C 1.757 179.341 177.584 0.001 0.000 1.198 146 A CA 2.287 54.332 52.037 0.014 0.000 0.647 146 A CB -1.116 17.890 19.000 0.009 0.000 0.825 146 A HN 0.876 nan 8.150 nan 0.000 0.456 147 E N -0.909 119.293 120.200 0.004 0.000 2.004 147 E HA -0.229 4.123 4.350 0.004 0.000 0.192 147 E C 1.801 178.401 176.600 0.001 0.000 0.987 147 E CA 1.074 57.475 56.400 0.002 0.000 0.822 147 E CB -0.312 29.392 29.700 0.007 0.000 0.779 147 E HN 0.443 nan 8.360 nan 0.000 0.458 148 D N -0.107 120.296 120.400 0.004 0.000 2.228 148 D HA -0.155 4.488 4.640 0.004 0.000 0.203 148 D C 1.635 177.928 176.300 -0.013 0.000 0.988 148 D CA 1.257 55.258 54.000 0.002 0.000 0.864 148 D CB -0.185 40.618 40.800 0.006 0.000 0.928 148 D HN 0.313 nan 8.370 nan 0.000 0.469 149 A N -0.501 122.309 122.820 -0.016 0.000 2.019 149 A HA -0.012 4.311 4.320 0.004 0.000 0.219 149 A C 1.237 178.769 177.584 -0.086 0.000 1.164 149 A CA 0.434 52.451 52.037 -0.033 0.000 0.644 149 A CB -0.333 18.659 19.000 -0.013 0.000 0.805 149 A HN 0.335 nan 8.150 nan 0.000 0.449 153 A N 0.495 123.189 122.820 -0.210 0.000 1.986 153 A HA 0.167 4.489 4.320 0.004 0.000 0.220 153 A C 2.027 179.392 177.584 -0.365 0.000 1.171 153 A CA 1.889 53.698 52.037 -0.380 0.000 0.640 153 A CB -0.549 17.999 19.000 -0.753 0.000 0.811 153 A HN 0.358 nan 8.150 nan 0.000 0.451 154 F N -0.484 119.277 119.950 -0.315 0.000 2.098 154 F HA -0.083 4.446 4.527 0.004 0.000 0.294 154 F C 2.523 178.314 175.800 -0.015 0.000 1.107 154 F CA 1.377 59.296 58.000 -0.135 0.000 1.234 154 F CB -0.768 38.171 39.000 -0.102 0.000 1.002 154 F HN 0.009 nan 8.300 nan 0.000 0.472 155 V N 0.777 120.824 119.914 0.222 0.000 2.282 155 V HA -0.336 3.786 4.120 0.004 0.000 0.249 155 V C 2.305 178.517 176.094 0.196 0.000 1.057 155 V CA 2.056 64.489 62.300 0.222 0.000 1.032 155 V CB -0.688 31.230 31.823 0.159 0.000 0.645 155 V HN 0.299 nan 8.190 nan 0.000 0.447 156 I N -0.513 120.090 120.570 0.055 0.000 2.315 156 I HA -0.187 3.985 4.170 0.004 0.000 0.248 156 I C 2.470 178.528 176.117 -0.098 0.000 1.117 156 I CA 1.628 62.897 61.300 -0.052 0.000 1.404 156 I CB -0.693 37.259 38.000 -0.081 0.000 1.071 156 I HN 0.307 nan 8.210 nan 0.000 0.419 157 T N -0.271 114.269 114.554 -0.022 0.000 2.737 157 T HA -0.123 4.229 4.350 0.004 0.000 0.265 157 T C 0.829 175.534 174.700 0.008 0.000 1.038 157 T CA 0.855 62.947 62.100 -0.014 0.000 1.144 157 T CB -0.331 68.624 68.868 0.145 0.000 0.866 157 T HN 0.341 nan 8.240 nan 0.000 0.434 165 K N 1.230 121.673 120.400 0.072 0.000 2.699 165 K HA 0.132 4.454 4.320 0.004 0.000 0.205 165 K C 0.654 177.272 176.600 0.030 0.000 1.008 165 K CA 0.764 57.084 56.287 0.055 0.000 1.100 165 K CB -0.114 32.420 32.500 0.056 0.000 0.878 165 K HN 0.371 nan 8.250 nan 0.000 0.496 166 S N -0.802 114.909 115.700 0.019 0.000 2.776 166 S HA 0.303 4.776 4.470 0.004 0.000 0.306 166 S C 1.144 175.753 174.600 0.014 0.000 1.114 166 S CA -0.271 57.934 58.200 0.009 0.000 0.973 166 S CB 1.349 64.543 63.200 -0.010 0.000 1.250 166 S HN 0.289 nan 8.310 nan 0.000 0.549 167 T N -1.522 113.039 114.554 0.012 0.000 3.075 167 T HA 0.269 4.621 4.350 0.004 0.000 0.251 167 T C -0.126 174.586 174.700 0.019 0.000 0.979 167 T CA 0.346 62.457 62.100 0.019 0.000 1.033 167 T CB -0.388 68.492 68.868 0.020 0.000 1.104 167 T HN 0.515 nan 8.240 nan 0.000 0.473 168 D N 0.691 121.100 120.400 0.016 0.000 2.432 168 D HA 0.436 5.078 4.640 0.004 0.000 0.265 168 D C 1.046 177.350 176.300 0.005 0.000 1.160 168 D CA -0.493 53.520 54.000 0.022 0.000 0.911 168 D CB 0.300 41.119 40.800 0.031 0.000 1.052 168 D HN 0.153 nan 8.370 nan 0.000 0.508 169 L N 1.978 123.186 121.223 -0.024 0.000 1.970 169 L HA -0.161 4.181 4.340 0.004 0.000 0.212 169 L C 1.316 178.162 176.870 -0.041 0.000 1.071 169 L CA 1.584 56.369 54.840 -0.091 0.000 0.751 169 L CB -0.246 41.685 42.059 -0.212 0.000 0.889 169 L HN 0.432 nan 8.230 nan 0.000 0.432 170 D N -0.036 120.390 120.400 0.044 0.000 2.230 170 D HA -0.280 4.363 4.640 0.004 0.000 0.189 170 D C 1.425 177.809 176.300 0.140 0.000 1.006 170 D CA 1.629 55.739 54.000 0.183 0.000 0.853 170 D CB -0.352 40.561 40.800 0.188 0.000 0.959 170 D HN 0.222 nan 8.370 nan 0.000 0.449 171 N N 0.449 119.202 118.700 0.089 0.000 2.375 171 N HA 0.007 4.749 4.740 0.004 0.000 0.220 171 N C -0.539 175.001 175.510 0.051 0.000 1.170 171 N CA 0.509 53.602 53.050 0.073 0.000 0.833 171 N CB 0.247 38.771 38.487 0.062 0.000 1.069 171 N HN 0.438 nan 8.380 nan 0.000 0.479 172 D N -2.751 117.673 120.400 0.040 0.000 2.738 172 D HA -0.051 4.591 4.640 0.004 0.000 0.345 172 D C 0.977 177.273 176.300 -0.008 0.000 1.465 172 D CA -0.401 53.611 54.000 0.020 0.000 0.935 172 D CB -0.682 40.125 40.800 0.013 0.000 1.543 172 D HN 0.000 nan 8.370 nan 0.000 0.399 173 I N 0.832 121.392 120.570 -0.017 0.000 2.286 173 I HA -0.068 4.105 4.170 0.004 0.000 0.245 173 I C 1.311 177.381 176.117 -0.078 0.000 1.104 173 I CA 1.675 62.917 61.300 -0.096 0.000 1.397 173 I CB -0.125 37.786 38.000 -0.148 0.000 1.072 173 I HN -0.044 nan 8.210 nan 0.000 0.417 174 D N 0.351 120.755 120.400 0.007 0.000 2.144 174 D HA -0.226 4.416 4.640 0.004 0.000 0.199 174 D C 1.975 178.292 176.300 0.028 0.000 0.984 174 D CA 1.365 55.392 54.000 0.045 0.000 0.834 174 D CB 0.035 40.902 40.800 0.113 0.000 0.955 174 D HN 0.431 nan 8.370 nan 0.000 0.465 175 E N 0.768 120.983 120.200 0.024 0.000 2.077 175 E HA -0.102 4.250 4.350 0.004 0.000 0.193 175 E C 2.284 178.895 176.600 0.019 0.000 0.989 175 E CA 0.596 57.011 56.400 0.024 0.000 0.800 175 E CB -0.373 29.340 29.700 0.022 0.000 0.746 175 E HN 0.234 nan 8.360 nan 0.000 0.452 176 L N -0.010 121.212 121.223 -0.002 0.000 2.005 176 L HA -0.170 4.173 4.340 0.004 0.000 0.207 176 L C 2.284 179.167 176.870 0.021 0.000 1.072 176 L CA 0.768 55.607 54.840 -0.002 0.000 0.744 176 L CB -0.385 41.645 42.059 -0.048 0.000 0.895 176 L HN 0.239 nan 8.230 nan 0.000 0.433 177 I N -0.325 120.234 120.570 -0.018 0.000 2.145 177 I HA -0.386 3.786 4.170 0.004 0.000 0.244 177 I C 2.589 178.758 176.117 0.086 0.000 1.075 177 I CA 1.674 62.982 61.300 0.014 0.000 1.332 177 I CB -1.088 36.898 38.000 -0.022 0.000 1.033 177 I HN 0.407 nan 8.210 nan 0.000 0.410 178 Q N 1.150 120.985 119.800 0.058 0.000 2.045 178 Q HA -0.234 4.108 4.340 0.004 0.000 0.206 178 Q C 2.104 178.143 176.000 0.064 0.000 0.991 178 Q CA 1.962 57.798 55.803 0.056 0.000 0.851 178 Q CB -0.098 28.664 28.738 0.041 0.000 0.911 178 Q HN 0.449 nan 8.270 nan 0.000 0.418 179 E N -0.440 119.802 120.200 0.071 0.000 2.058 179 E HA -0.205 4.147 4.350 0.004 0.000 0.194 179 E C 1.891 178.550 176.600 0.097 0.000 0.997 179 E CA 1.104 57.547 56.400 0.072 0.000 0.801 179 E CB -0.668 29.077 29.700 0.075 0.000 0.746 179 E HN 0.402 nan 8.360 nan 0.000 0.450 180 F N 2.313 122.248 119.950 -0.025 0.000 2.075 180 F HA -0.155 4.374 4.527 0.003 0.000 0.297 180 F C 2.167 177.951 175.800 -0.027 0.000 1.113 180 F CA 1.681 59.663 58.000 -0.029 0.000 1.218 180 F CB -0.138 38.838 39.000 -0.040 0.000 0.984 180 F HN -0.012 nan 8.300 nan 0.000 0.472 181 E N -0.572 119.660 120.200 0.053 0.000 2.219 181 E HA -0.293 4.060 4.350 0.004 0.000 0.198 181 E C 1.901 178.436 176.600 -0.107 0.000 0.998 181 E CA 1.339 57.715 56.400 -0.039 0.000 0.818 181 E CB -0.277 29.437 29.700 0.023 0.000 0.741 181 E HN 0.374 nan 8.360 nan 0.000 0.477 182 E N 1.032 121.180 120.200 -0.086 0.000 2.152 182 E HA -0.085 4.267 4.350 0.004 0.000 0.192 182 E C 1.800 178.324 176.600 -0.128 0.000 0.983 182 E CA 0.914 57.265 56.400 -0.082 0.000 0.818 182 E CB 0.150 29.825 29.700 -0.042 0.000 0.758 182 E HN 0.139 nan 8.360 nan 0.000 0.467 183 R N -0.631 119.745 120.500 -0.207 0.000 2.066 183 R HA 0.156 4.498 4.340 0.004 0.000 0.224 183 R C 1.917 178.053 176.300 -0.274 0.000 1.122 183 R CA 0.889 56.849 56.100 -0.233 0.000 0.974 183 R CB 0.067 30.198 30.300 -0.283 0.000 0.871 183 R HN -0.024 nan 8.270 nan 0.000 0.435 184 R N 0.878 121.129 120.500 -0.414 0.000 2.300 184 R HA 0.110 4.452 4.340 0.004 0.000 0.199 184 R C 0.242 176.422 176.300 -0.200 0.000 0.920 184 R CA 0.133 56.030 56.100 -0.338 0.000 1.046 184 R CB 0.118 30.122 30.300 -0.494 0.000 0.984 184 R HN 0.193 nan 8.270 nan 0.000 0.493 185 K N 1.006 121.306 120.400 -0.167 0.000 3.016 185 K HA -0.230 4.093 4.320 0.004 0.000 0.262 185 K C -0.120 176.435 176.600 -0.075 0.000 1.043 185 K CA 0.922 57.151 56.287 -0.098 0.000 0.761 185 K CB -0.982 31.471 32.500 -0.078 0.000 1.230 185 K HN 0.266 nan 8.250 nan 0.000 0.485 186 R N -0.052 120.397 120.500 -0.084 0.000 2.700 186 R HA 0.570 4.912 4.340 0.004 0.000 0.253 186 R C -0.061 176.235 176.300 -0.007 0.000 1.091 186 R CA -0.935 55.143 56.100 -0.037 0.000 1.104 186 R CB 1.299 31.588 30.300 -0.017 0.000 1.202 186 R HN -0.102 nan 8.270 nan 0.000 0.532 187 V N 2.952 122.868 119.914 0.005 0.000 2.350 187 V HA 0.292 4.414 4.120 0.004 0.000 0.285 187 V C -0.287 175.809 176.094 0.003 0.000 1.014 187 V CA -0.669 61.635 62.300 0.007 0.000 0.831 187 V CB 1.488 33.308 31.823 -0.004 0.000 1.000 187 V HN 0.507 nan 8.190 nan 0.000 0.433 188 I N 5.845 126.427 120.570 0.020 0.000 2.377 188 I HA 0.334 4.506 4.170 0.004 0.000 0.282 188 I C 0.259 176.350 176.117 -0.042 0.000 1.091 188 I CA -0.392 60.901 61.300 -0.011 0.000 1.207 188 I CB 0.558 38.575 38.000 0.029 0.000 1.429 188 I HN 0.450 nan 8.210 nan 0.000 0.491 189 L N 5.078 126.225 121.223 -0.127 0.000 2.499 189 L HA 0.030 4.372 4.340 0.004 0.000 0.281 189 L C 0.201 177.018 176.870 -0.088 0.000 1.234 189 L CA 0.697 55.450 54.840 -0.145 0.000 0.839 189 L CB 0.058 41.891 42.059 -0.378 0.000 1.104 189 L HN 0.560 nan 8.230 nan 0.000 0.500 190 H N 1.362 120.387 119.070 -0.074 0.000 3.012 190 H HA 0.634 5.192 4.556 0.004 0.000 0.367 190 H C -1.321 174.047 175.328 0.067 0.000 1.211 190 H CA -0.827 55.212 56.048 -0.015 0.000 1.139 190 H CB 1.986 31.750 29.762 0.002 0.000 1.838 190 H HN 0.494 nan 8.280 nan 0.000 0.550 191 S N 3.117 118.720 115.700 -0.162 0.000 2.582 191 S HA 0.424 4.896 4.470 0.004 0.000 0.287 191 S C -1.103 173.318 174.600 -0.298 0.000 1.146 191 S CA -0.430 57.585 58.200 -0.308 0.000 0.941 191 S CB 0.040 63.230 63.200 -0.017 0.000 1.115 191 S HN 1.110 nan 8.310 nan 0.000 0.458 192 V N 2.453 122.101 119.914 -0.444 0.000 2.546 192 V HA 0.797 4.919 4.120 0.004 0.000 0.284 192 V C -0.548 175.242 176.094 -0.508 0.000 1.050 192 V CA -0.444 61.540 62.300 -0.527 0.000 0.981 192 V CB 0.787 32.255 31.823 -0.592 0.000 0.990 192 V HN 0.859 nan 8.190 nan 0.000 0.474 193 L N 4.317 125.157 121.223 -0.639 0.000 2.303 193 L HA 0.736 5.079 4.340 0.004 0.000 0.256 193 L C -0.698 175.643 176.870 -0.881 0.000 1.034 193 L CA -0.406 54.107 54.840 -0.545 0.000 0.832 193 L CB 2.108 43.959 42.059 -0.346 0.000 1.403 193 L HN 0.742 nan 8.230 nan 0.000 0.419 194 F N -0.548 119.279 119.950 -0.206 0.000 2.565 194 F HA 0.560 5.089 4.527 0.004 0.000 0.313 194 F C -0.112 175.588 175.800 -0.167 0.000 1.091 194 F CA -0.616 57.290 58.000 -0.157 0.000 0.915 194 F CB 1.612 40.576 39.000 -0.060 0.000 1.208 194 F HN 0.177 nan 8.300 nan 0.000 0.453 195 Y N 0.000 120.407 120.300 0.178 0.000 2.660 195 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 195 Y CA 0.000 58.153 58.100 0.089 0.000 1.940 195 Y CB 0.000 38.490 38.460 0.050 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758