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 2gf9_1_A DATA FIRST_RESID 14 DATA SEQUENCE LVPRGSDYMF KLLLIGNSSV GKTSFLFRYA DDSFTPAFVS TVGIDFKVKT DATA SEQUENCE VYRHDKRIKL QIWDTAGQER YRTITTAYYR GAMGFLLMYD IANQESFAAV DATA SEQUENCE QDWATQIKTY SWDNAQVILV GNKCDLEDER VVPAEDGRRL ADDLGFEFFE DATA SEQUENCE ASAKENINVK QVFERLVDVI CEKMNE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.874 176.870 0.006 0.000 1.165 14 L CA 0.000 54.845 54.840 0.009 0.000 0.813 14 L CB 0.000 42.064 42.059 0.008 0.000 0.961 15 V N 6.206 126.119 119.914 -0.003 0.000 2.406 15 V HA 0.513 4.679 4.120 0.076 0.000 0.272 15 V C -1.573 174.505 176.094 -0.027 0.000 1.043 15 V CA -0.988 61.301 62.300 -0.019 0.000 0.915 15 V CB 0.879 32.678 31.823 -0.040 0.000 0.988 15 V HN 0.651 nan 8.190 nan 0.000 0.466 16 P HA 0.319 nan 4.420 nan 0.000 0.274 16 P C -0.275 177.003 177.300 -0.036 0.000 1.231 16 P CA -0.691 62.393 63.100 -0.027 0.000 0.790 16 P CB 0.682 32.367 31.700 -0.025 0.000 0.951 17 R N 0.759 121.243 120.500 -0.028 0.000 2.538 17 R HA 0.300 4.685 4.340 0.076 0.000 0.282 17 R C 1.358 177.638 176.300 -0.032 0.000 1.009 17 R CA 1.265 57.347 56.100 -0.029 0.000 1.063 17 R CB -0.548 29.741 30.300 -0.020 0.000 0.945 17 R HN 0.908 nan 8.270 nan 0.000 0.414 18 G N 1.446 110.224 108.800 -0.037 0.000 2.213 18 G HA2 -0.252 3.754 3.960 0.076 0.000 0.226 18 G HA3 -0.252 3.754 3.960 0.076 0.000 0.226 18 G C -0.017 174.851 174.900 -0.053 0.000 0.992 18 G CA -0.048 45.031 45.100 -0.034 0.000 0.632 18 G HN 0.563 nan 8.290 nan 0.000 0.511 19 S N 0.251 115.907 115.700 -0.074 0.000 2.593 19 S HA 0.583 5.099 4.470 0.076 0.000 0.297 19 S C 0.451 174.969 174.600 -0.136 0.000 1.112 19 S CA -0.417 57.719 58.200 -0.106 0.000 1.043 19 S CB 1.839 64.976 63.200 -0.106 0.000 1.054 19 S HN 0.219 nan 8.310 nan 0.000 0.516 20 D N -0.052 120.243 120.400 -0.175 0.000 2.277 20 D HA 0.116 4.801 4.640 0.076 0.000 0.209 20 D C -0.485 175.459 176.300 -0.594 0.000 0.970 20 D CA 1.333 55.130 54.000 -0.338 0.000 0.874 20 D CB 0.314 40.942 40.800 -0.287 0.000 0.982 20 D HN 0.464 nan 8.370 nan 0.000 0.504 21 Y N -0.914 119.290 120.300 -0.160 0.000 2.615 21 Y HA 0.424 5.020 4.550 0.076 0.000 0.341 21 Y C -0.240 175.513 175.900 -0.244 0.000 1.089 21 Y CA -1.083 56.904 58.100 -0.188 0.000 1.049 21 Y CB 1.903 40.156 38.460 -0.345 0.000 1.296 21 Y HN -0.297 nan 8.280 nan 0.000 0.470 22 M N 2.782 122.418 119.600 0.061 0.000 2.204 22 M HA 0.460 4.986 4.480 0.076 0.000 0.293 22 M C -2.416 174.031 176.300 0.244 0.000 0.994 22 M CA -0.651 54.669 55.300 0.032 0.000 0.925 22 M CB 0.875 33.497 32.600 0.037 0.000 1.577 22 M HN 0.566 nan 8.290 nan 0.000 0.439 23 F N 3.649 123.639 119.950 0.067 0.000 2.444 23 F HA 0.478 5.051 4.527 0.075 0.000 0.342 23 F C 0.368 176.200 175.800 0.054 0.000 1.121 23 F CA -1.217 56.816 58.000 0.056 0.000 0.997 23 F CB 1.212 40.245 39.000 0.056 0.000 1.130 23 F HN 0.469 nan 8.300 nan 0.000 0.454 24 K N 4.695 125.229 120.400 0.225 0.000 2.297 24 K HA 0.616 4.981 4.320 0.076 0.000 0.286 24 K C -1.333 175.319 176.600 0.088 0.000 1.053 24 K CA -0.202 56.187 56.287 0.169 0.000 0.940 24 K CB 0.539 33.103 32.500 0.106 0.000 1.019 24 K HN 0.679 nan 8.250 nan 0.000 0.475 25 L N 4.839 126.143 121.223 0.135 0.000 2.362 25 L HA 0.525 4.911 4.340 0.076 0.000 0.271 25 L C -1.066 175.815 176.870 0.018 0.000 1.002 25 L CA -1.381 53.467 54.840 0.013 0.000 0.818 25 L CB 1.500 43.653 42.059 0.156 0.000 1.298 25 L HN 0.507 nan 8.230 nan 0.000 0.420 26 L N 2.674 123.756 121.223 -0.236 0.000 2.362 26 L HA 0.540 4.926 4.340 0.076 0.000 0.271 26 L C -0.774 176.071 176.870 -0.041 0.000 1.002 26 L CA -0.245 54.529 54.840 -0.109 0.000 0.818 26 L CB 2.030 43.922 42.059 -0.280 0.000 1.298 26 L HN 0.328 nan 8.230 nan 0.000 0.420 27 L N 4.659 125.907 121.223 0.041 0.000 2.264 27 L HA 0.637 5.022 4.340 0.076 0.000 0.289 27 L C -0.158 176.673 176.870 -0.064 0.000 1.044 27 L CA 0.059 54.886 54.840 -0.022 0.000 0.807 27 L CB 0.995 43.068 42.059 0.022 0.000 1.192 27 L HN 0.482 nan 8.230 nan 0.000 0.425 28 I N -0.205 120.261 120.570 -0.173 0.000 3.042 28 I HA 1.096 5.312 4.170 0.076 0.000 0.310 28 I C 0.059 175.760 176.117 -0.693 0.000 1.117 28 I CA -0.576 60.496 61.300 -0.380 0.000 1.003 28 I CB 2.496 40.344 38.000 -0.253 0.000 1.228 28 I HN 0.626 nan 8.210 nan 0.000 0.443 29 G N 2.248 110.230 108.800 -1.364 0.000 2.359 29 G HA2 0.025 4.031 3.960 0.076 0.000 0.314 29 G HA3 0.025 4.031 3.960 0.076 0.000 0.314 29 G C -1.695 172.800 174.900 -0.675 0.000 1.364 29 G CA -1.056 43.264 45.100 -1.301 0.000 0.978 29 G HN 0.834 nan 8.290 nan 0.000 0.615 30 N N -0.015 118.676 118.700 -0.014 0.000 2.344 30 N HA 0.370 5.156 4.740 0.076 0.000 0.236 30 N C 0.885 176.475 175.510 0.133 0.000 1.279 30 N CA 0.599 53.818 53.050 0.282 0.000 0.882 30 N CB 1.044 39.726 38.487 0.325 0.000 1.110 30 N HN 0.743 nan 8.380 nan 0.000 0.436 31 S N 0.461 116.264 115.700 0.172 0.000 2.552 31 S HA 0.054 4.570 4.470 0.076 0.000 0.289 31 S C 0.370 175.041 174.600 0.118 0.000 1.304 31 S CA 0.402 58.679 58.200 0.127 0.000 1.063 31 S CB -0.188 63.093 63.200 0.135 0.000 0.848 31 S HN 0.542 nan 8.310 nan 0.000 0.499 32 S N 0.799 116.562 115.700 0.105 0.000 3.018 32 S HA -0.179 4.337 4.470 0.076 0.000 0.274 32 S C 0.898 175.561 174.600 0.104 0.000 1.300 32 S CA 0.907 59.174 58.200 0.111 0.000 1.179 32 S CB -2.459 60.813 63.200 0.120 0.000 1.427 32 S HN 1.503 nan 8.310 nan 0.000 0.668 33 V N -1.032 118.932 119.914 0.084 0.000 3.041 33 V HA 0.534 4.699 4.120 0.076 0.000 0.260 33 V C 1.610 177.740 176.094 0.059 0.000 1.105 33 V CA 1.603 63.944 62.300 0.069 0.000 1.125 33 V CB -0.384 31.465 31.823 0.044 0.000 0.730 33 V HN 1.683 nan 8.190 nan 0.000 0.479 34 G N 0.017 108.864 108.800 0.078 0.000 2.145 34 G HA2 -0.186 3.820 3.960 0.076 0.000 0.145 34 G HA3 -0.186 3.820 3.960 0.076 0.000 0.145 34 G C 0.525 175.514 174.900 0.148 0.000 1.017 34 G CA 0.239 45.420 45.100 0.135 0.000 0.682 34 G HN 0.462 nan 8.290 nan 0.000 0.504 35 K N -0.178 120.264 120.400 0.070 0.000 2.009 35 K HA -0.073 4.293 4.320 0.076 0.000 0.210 35 K C 2.564 179.253 176.600 0.148 0.000 1.049 35 K CA 1.966 58.295 56.287 0.070 0.000 0.929 35 K CB -0.330 32.170 32.500 0.001 0.000 0.714 35 K HN 0.297 nan 8.250 nan 0.000 0.440 36 T N 0.964 115.576 114.554 0.096 0.000 2.746 36 T HA -0.111 4.284 4.350 0.076 0.000 0.267 36 T C 2.122 176.906 174.700 0.140 0.000 1.039 36 T CA 1.597 63.740 62.100 0.072 0.000 1.142 36 T CB -0.194 68.659 68.868 -0.025 0.000 0.866 36 T HN 0.152 nan 8.240 nan 0.000 0.444 37 S N 0.859 116.665 115.700 0.175 0.000 2.368 37 S HA -0.023 4.493 4.470 0.076 0.000 0.225 37 S C 1.639 176.448 174.600 0.348 0.000 1.030 37 S CA 0.795 59.162 58.200 0.278 0.000 0.999 37 S CB -0.498 62.899 63.200 0.328 0.000 0.844 37 S HN 0.424 nan 8.310 nan 0.000 0.459 38 F N 1.649 121.711 119.950 0.185 0.000 2.134 38 F HA -0.071 4.500 4.527 0.074 0.000 0.299 38 F C 1.988 177.944 175.800 0.260 0.000 1.097 38 F CA 0.892 59.006 58.000 0.190 0.000 1.264 38 F CB -0.321 38.752 39.000 0.121 0.000 1.001 38 F HN 0.140 nan 8.300 nan 0.000 0.479 39 L N -0.856 120.622 121.223 0.425 0.000 2.056 39 L HA -0.187 4.199 4.340 0.076 0.000 0.207 39 L C 2.118 179.136 176.870 0.246 0.000 1.078 39 L CA 1.678 56.714 54.840 0.327 0.000 0.749 39 L CB -1.326 40.886 42.059 0.255 0.000 0.901 39 L HN 0.175 nan 8.230 nan 0.000 0.433 40 F N 0.447 120.434 119.950 0.062 0.000 2.171 40 F HA -0.197 4.370 4.527 0.066 0.000 0.300 40 F C 2.658 178.458 175.800 0.001 0.000 1.090 40 F CA 1.770 59.772 58.000 0.004 0.000 1.293 40 F CB -0.375 38.619 39.000 -0.011 0.000 1.013 40 F HN 0.149 nan 8.300 nan 0.000 0.486 41 R N -0.693 119.831 120.500 0.040 0.000 2.066 41 R HA -0.212 4.173 4.340 0.076 0.000 0.232 41 R C 2.157 178.391 176.300 -0.110 0.000 1.131 41 R CA 1.946 57.983 56.100 -0.105 0.000 0.955 41 R CB -1.581 28.659 30.300 -0.100 0.000 0.851 41 R HN 0.368 nan 8.270 nan 0.000 0.432 42 Y N 0.128 120.303 120.300 -0.208 0.000 2.163 42 Y HA 0.067 4.661 4.550 0.074 0.000 0.288 42 Y C 2.016 177.755 175.900 -0.268 0.000 1.136 42 Y CA 1.555 59.488 58.100 -0.278 0.000 1.147 42 Y CB -0.658 37.533 38.460 -0.448 0.000 0.987 42 Y HN 0.174 nan 8.280 nan 0.000 0.509 43 A N -0.626 122.053 122.820 -0.236 0.000 1.898 43 A HA -0.053 4.313 4.320 0.076 0.000 0.214 43 A C 1.461 178.886 177.584 -0.266 0.000 1.183 43 A CA 1.750 53.612 52.037 -0.293 0.000 0.622 43 A CB -0.347 18.572 19.000 -0.136 0.000 0.824 43 A HN 0.463 nan 8.150 nan 0.000 0.444 44 D N -1.113 119.129 120.400 -0.263 0.000 2.433 44 D HA 0.108 4.794 4.640 0.076 0.000 0.211 44 D C -0.360 175.704 176.300 -0.392 0.000 1.114 44 D CA 0.347 54.154 54.000 -0.323 0.000 0.837 44 D CB 0.173 40.761 40.800 -0.354 0.000 0.984 44 D HN 0.308 nan 8.370 nan 0.000 0.505 45 D N 0.801 120.992 120.400 -0.348 0.000 2.704 45 D HA -0.178 4.508 4.640 0.076 0.000 0.232 45 D C -0.887 175.221 176.300 -0.320 0.000 1.183 45 D CA 0.588 54.421 54.000 -0.278 0.000 0.647 45 D CB -0.875 39.803 40.800 -0.202 0.000 1.013 45 D HN -0.011 nan 8.370 nan 0.000 0.415 46 S N -0.308 115.082 115.700 -0.517 0.000 2.661 46 S HA 0.830 5.346 4.470 0.076 0.000 0.285 46 S C -1.006 173.442 174.600 -0.254 0.000 1.138 46 S CA -0.806 57.090 58.200 -0.506 0.000 0.855 46 S CB 1.994 64.626 63.200 -0.946 0.000 1.136 46 S HN 0.247 nan 8.310 nan 0.000 0.484 47 F N 1.005 120.902 119.950 -0.088 0.000 2.596 47 F HA 0.514 5.059 4.527 0.030 0.000 0.311 47 F C -1.002 174.942 175.800 0.240 0.000 1.116 47 F CA -0.142 57.948 58.000 0.150 0.000 0.957 47 F CB 1.686 40.717 39.000 0.052 0.000 1.250 47 F HN 0.447 nan 8.300 nan 0.000 0.444 48 T N 7.120 121.396 114.554 -0.464 0.000 2.770 48 T HA 0.326 4.721 4.350 0.076 0.000 0.297 48 T C -2.333 171.962 174.700 -0.673 0.000 0.997 48 T CA -1.035 60.831 62.100 -0.389 0.000 0.949 48 T CB 1.051 69.724 68.868 -0.325 0.000 0.941 48 T HN 0.380 nan 8.240 nan 0.000 0.457 49 P HA 0.474 nan 4.420 nan 0.000 0.228 49 P C -0.698 176.589 177.300 -0.022 0.000 1.764 49 P CA -0.151 62.916 63.100 -0.055 0.000 0.929 49 P CB -0.117 31.680 31.700 0.162 0.000 1.675 50 A N 0.122 122.893 122.820 -0.083 0.000 2.609 50 A HA 0.534 4.899 4.320 0.076 0.000 0.291 50 A C -1.374 176.209 177.584 -0.002 0.000 1.096 50 A CA -0.765 51.272 52.037 -0.000 0.000 0.684 50 A CB 0.629 19.629 19.000 0.000 0.000 1.282 50 A HN 0.070 nan 8.150 nan 0.000 0.412 51 F N 1.827 121.739 119.950 -0.064 0.000 2.543 51 F HA 0.482 5.046 4.527 0.061 0.000 0.375 51 F C -0.203 175.548 175.800 -0.082 0.000 1.075 51 F CA 0.317 58.279 58.000 -0.063 0.000 1.225 51 F CB 0.601 39.580 39.000 -0.034 0.000 1.099 51 F HN 0.296 nan 8.300 nan 0.000 0.561 52 V N 6.315 125.730 119.914 -0.831 0.000 2.459 52 V HA 0.289 4.455 4.120 0.076 0.000 0.295 52 V C -0.205 175.288 176.094 -1.001 0.000 1.029 52 V CA -0.839 61.045 62.300 -0.694 0.000 0.874 52 V CB 1.469 32.999 31.823 -0.488 0.000 0.985 52 V HN 0.901 nan 8.190 nan 0.000 0.438 53 S N 3.125 118.474 115.700 -0.585 0.000 2.562 53 S HA 0.239 4.755 4.470 0.076 0.000 0.281 53 S C 0.130 174.579 174.600 -0.252 0.000 1.333 53 S CA -0.377 57.623 58.200 -0.333 0.000 1.052 53 S CB 0.542 63.694 63.200 -0.080 0.000 0.884 53 S HN 0.712 nan 8.310 nan 0.000 0.506 54 T N 2.294 116.764 114.554 -0.141 0.000 2.767 54 T HA 0.449 4.845 4.350 0.076 0.000 0.288 54 T C 0.954 175.636 174.700 -0.031 0.000 0.963 54 T CA -0.456 61.594 62.100 -0.082 0.000 1.019 54 T CB 1.096 69.945 68.868 -0.031 0.000 0.923 54 T HN 0.981 nan 8.240 nan 0.000 0.468 55 V N 0.096 119.988 119.914 -0.037 0.000 3.346 55 V HA 0.763 4.929 4.120 0.076 0.000 0.309 55 V C 0.580 176.678 176.094 0.006 0.000 1.457 55 V CA 0.307 62.600 62.300 -0.012 0.000 1.069 55 V CB -0.454 31.353 31.823 -0.027 0.000 0.944 55 V HN 1.138 nan 8.190 nan 0.000 0.449 56 G N 0.204 109.010 108.800 0.011 0.000 2.351 56 G HA2 0.194 4.199 3.960 0.076 0.000 0.353 56 G HA3 0.194 4.199 3.960 0.076 0.000 0.353 56 G C -1.052 173.871 174.900 0.037 0.000 1.358 56 G CA -0.620 44.502 45.100 0.038 0.000 0.995 56 G HN 0.297 nan 8.290 nan 0.000 0.611 57 I N 1.108 121.719 120.570 0.069 0.000 2.588 57 I HA 0.470 4.685 4.170 0.076 0.000 0.283 57 I C 0.236 176.408 176.117 0.092 0.000 1.119 57 I CA 0.458 61.807 61.300 0.083 0.000 1.419 57 I CB 1.263 39.291 38.000 0.047 0.000 1.394 57 I HN 0.636 nan 8.210 nan 0.000 0.562 58 D N 4.568 125.009 120.400 0.067 0.000 2.692 58 D HA 0.479 5.165 4.640 0.076 0.000 0.290 58 D C -1.443 174.695 176.300 -0.270 0.000 1.281 58 D CA -0.367 53.556 54.000 -0.127 0.000 0.804 58 D CB 1.608 42.278 40.800 -0.218 0.000 1.331 58 D HN 0.195 nan 8.370 nan 0.000 0.432 59 F N -0.733 118.803 119.950 -0.691 0.000 2.611 59 F HA 0.795 5.368 4.527 0.077 0.000 0.324 59 F C -0.631 174.917 175.800 -0.419 0.000 1.061 59 F CA -0.761 56.792 58.000 -0.745 0.000 0.954 59 F CB 1.431 39.521 39.000 -1.517 0.000 1.301 59 F HN 0.043 nan 8.300 nan 0.000 0.482 60 K N 1.186 121.516 120.400 -0.117 0.000 2.400 60 K HA 0.751 5.117 4.320 0.076 0.000 0.246 60 K C -1.298 175.335 176.600 0.054 0.000 0.995 60 K CA -1.263 54.966 56.287 -0.096 0.000 0.840 60 K CB 2.882 35.332 32.500 -0.083 0.000 1.293 60 K HN 0.696 nan 8.250 nan 0.000 0.445 61 V N -1.212 118.703 119.914 0.003 0.000 2.919 61 V HA 0.778 4.944 4.120 0.076 0.000 0.316 61 V C -0.919 175.115 176.094 -0.099 0.000 1.077 61 V CA -0.656 61.644 62.300 -0.002 0.000 0.977 61 V CB 1.658 33.494 31.823 0.021 0.000 1.039 61 V HN 0.758 nan 8.190 nan 0.000 0.441 62 K N 0.783 121.118 120.400 -0.109 0.000 2.546 62 K HA 0.655 5.021 4.320 0.076 0.000 0.264 62 K C -0.999 175.515 176.600 -0.143 0.000 0.937 62 K CA -0.134 56.035 56.287 -0.197 0.000 0.833 62 K CB 2.417 34.718 32.500 -0.332 0.000 1.378 62 K HN 0.983 nan 8.250 nan 0.000 0.432 63 T N 2.307 116.759 114.554 -0.169 0.000 2.795 63 T HA 0.545 4.940 4.350 0.076 0.000 0.282 63 T C -0.832 173.759 174.700 -0.182 0.000 0.980 63 T CA -0.683 61.297 62.100 -0.199 0.000 1.012 63 T CB 0.869 69.597 68.868 -0.232 0.000 0.936 63 T HN 0.412 nan 8.240 nan 0.000 0.457 64 V N 1.100 120.897 119.914 -0.196 0.000 2.680 64 V HA 0.661 4.827 4.120 0.076 0.000 0.309 64 V C -1.626 174.344 176.094 -0.207 0.000 1.052 64 V CA -1.221 61.029 62.300 -0.084 0.000 0.908 64 V CB 1.252 33.109 31.823 0.057 0.000 1.001 64 V HN 0.786 nan 8.190 nan 0.000 0.431 65 Y N 3.574 123.891 120.300 0.027 0.000 2.417 65 Y HA 0.780 5.376 4.550 0.076 0.000 0.336 65 Y C 0.605 176.535 175.900 0.049 0.000 0.961 65 Y CA -0.373 57.746 58.100 0.032 0.000 1.215 65 Y CB 1.345 39.813 38.460 0.014 0.000 1.120 65 Y HN 0.610 nan 8.280 nan 0.000 0.499 66 R N 0.881 121.497 120.500 0.194 0.000 2.668 66 R HA 0.296 4.682 4.340 0.076 0.000 0.272 66 R C -1.008 175.435 176.300 0.240 0.000 1.019 66 R CA -1.431 54.772 56.100 0.172 0.000 0.894 66 R CB 1.615 32.045 30.300 0.217 0.000 1.228 66 R HN 0.798 nan 8.270 nan 0.000 0.460 67 H N 0.486 119.621 119.070 0.109 0.000 2.655 67 H HA -0.220 4.382 4.556 0.076 0.000 0.313 67 H C 0.263 175.664 175.328 0.121 0.000 1.141 67 H CA 1.896 58.007 56.048 0.105 0.000 1.138 67 H CB -1.813 28.009 29.762 0.100 0.000 1.446 67 H HN 1.142 nan 8.280 nan 0.000 0.415 68 D N -2.200 118.302 120.400 0.171 0.000 2.945 68 D HA -0.204 4.482 4.640 0.076 0.000 0.225 68 D C 0.127 176.536 176.300 0.181 0.000 1.158 68 D CA 1.469 55.561 54.000 0.154 0.000 0.805 68 D CB -1.530 39.344 40.800 0.124 0.000 1.098 68 D HN 0.631 nan 8.370 nan 0.000 0.426 69 K N -1.438 119.089 120.400 0.213 0.000 2.477 69 K HA 0.803 5.169 4.320 0.076 0.000 0.255 69 K C -0.125 176.538 176.600 0.104 0.000 0.952 69 K CA -0.683 55.713 56.287 0.181 0.000 0.826 69 K CB 2.145 34.816 32.500 0.285 0.000 1.331 69 K HN 0.605 nan 8.250 nan 0.000 0.437 70 R N 1.440 121.933 120.500 -0.011 0.000 2.204 70 R HA 0.431 4.817 4.340 0.076 0.000 0.341 70 R C -0.724 175.442 176.300 -0.223 0.000 1.035 70 R CA -0.259 55.678 56.100 -0.271 0.000 0.887 70 R CB -0.056 30.110 30.300 -0.224 0.000 1.114 70 R HN 0.609 nan 8.270 nan 0.000 0.473 71 I N 4.365 124.770 120.570 -0.276 0.000 2.330 71 I HA 0.215 4.431 4.170 0.076 0.000 0.289 71 I C -0.172 175.789 176.117 -0.261 0.000 1.001 71 I CA -0.961 60.177 61.300 -0.271 0.000 1.193 71 I CB 1.584 39.370 38.000 -0.357 0.000 1.345 71 I HN 0.325 nan 8.210 nan 0.000 0.461 72 K N 7.707 127.980 120.400 -0.213 0.000 2.312 72 K HA 0.444 4.809 4.320 0.076 0.000 0.287 72 K C -1.113 175.430 176.600 -0.095 0.000 1.062 72 K CA 0.022 56.226 56.287 -0.139 0.000 0.934 72 K CB 0.415 32.857 32.500 -0.096 0.000 1.027 72 K HN 0.525 nan 8.250 nan 0.000 0.478 73 L N 4.512 125.713 121.223 -0.037 0.000 2.282 73 L HA 0.369 4.755 4.340 0.076 0.000 0.288 73 L C 0.091 176.987 176.870 0.044 0.000 1.033 73 L CA -0.626 54.249 54.840 0.059 0.000 0.807 73 L CB 1.538 43.671 42.059 0.122 0.000 1.209 73 L HN 0.606 nan 8.230 nan 0.000 0.423 74 Q N 4.762 124.595 119.800 0.055 0.000 2.400 74 Q HA 0.488 4.874 4.340 0.076 0.000 0.255 74 Q C -1.179 174.851 176.000 0.050 0.000 1.008 74 Q CA -0.437 55.338 55.803 -0.046 0.000 0.841 74 Q CB 1.037 29.669 28.738 -0.176 0.000 1.220 74 Q HN 0.611 nan 8.270 nan 0.000 0.474 75 I N 3.975 124.573 120.570 0.048 0.000 2.354 75 I HA 0.311 4.527 4.170 0.076 0.000 0.286 75 I C -0.954 175.231 176.117 0.114 0.000 1.007 75 I CA -0.706 60.692 61.300 0.163 0.000 1.167 75 I CB 0.715 38.835 38.000 0.199 0.000 1.320 75 I HN 0.522 nan 8.210 nan 0.000 0.458 76 W N 4.852 126.213 121.300 0.101 0.000 2.390 76 W HA 0.300 5.006 4.660 0.076 0.000 0.312 76 W C 0.176 176.723 176.519 0.046 0.000 1.123 76 W CA -0.257 57.132 57.345 0.073 0.000 1.202 76 W CB 0.762 30.213 29.460 -0.015 0.000 1.251 76 W HN 0.330 nan 8.180 nan 0.000 0.511 77 D N 1.620 122.158 120.400 0.229 0.000 2.280 77 D HA 0.088 4.774 4.640 0.076 0.000 0.243 77 D C 1.146 177.536 176.300 0.150 0.000 1.129 77 D CA -0.132 53.957 54.000 0.147 0.000 0.848 77 D CB 1.212 42.058 40.800 0.077 0.000 1.107 77 D HN 0.446 nan 8.370 nan 0.000 0.471 78 T N 1.648 116.278 114.554 0.126 0.000 3.148 78 T HA 0.440 4.836 4.350 0.076 0.000 0.253 78 T C 1.166 175.930 174.700 0.106 0.000 1.134 78 T CA 0.271 62.450 62.100 0.132 0.000 1.051 78 T CB -0.335 68.626 68.868 0.155 0.000 0.959 78 T HN 0.710 nan 8.240 nan 0.000 0.525 79 A N 0.701 123.566 122.820 0.075 0.000 5.581 79 A HA 0.149 4.515 4.320 0.076 0.000 0.286 79 A C 0.874 178.499 177.584 0.069 0.000 2.048 79 A CA 0.377 52.448 52.037 0.057 0.000 0.715 79 A CB -1.880 17.155 19.000 0.060 0.000 1.192 79 A HN 1.469 nan 8.150 nan 0.000 0.364 80 G N -0.744 108.103 108.800 0.079 0.000 2.557 80 G HA2 0.559 4.564 3.960 0.076 0.000 0.292 80 G HA3 0.559 4.564 3.960 0.076 0.000 0.292 80 G C 0.259 175.233 174.900 0.124 0.000 1.237 80 G CA 0.419 45.575 45.100 0.094 0.000 0.978 80 G HN 1.409 nan 8.290 nan 0.000 0.498 81 Q N -0.542 119.336 119.800 0.131 0.000 2.421 81 Q HA 0.251 4.636 4.340 0.076 0.000 0.255 81 Q C -0.845 175.220 176.000 0.109 0.000 1.013 81 Q CA 0.383 56.277 55.803 0.152 0.000 0.895 81 Q CB 1.139 29.959 28.738 0.136 0.000 1.271 81 Q HN 0.503 nan 8.270 nan 0.000 0.460 82 E N 0.688 120.949 120.200 0.101 0.000 2.227 82 E HA 0.196 4.591 4.350 0.076 0.000 0.268 82 E C 0.067 176.641 176.600 -0.044 0.000 0.907 82 E CA -0.799 55.630 56.400 0.048 0.000 0.786 82 E CB 1.736 31.486 29.700 0.083 0.000 1.191 82 E HN 0.604 nan 8.360 nan 0.000 0.411 83 R N 1.587 121.992 120.500 -0.158 0.000 2.062 83 R HA -0.025 4.360 4.340 0.076 0.000 0.229 83 R C -0.272 175.700 176.300 -0.546 0.000 1.128 83 R CA 1.631 57.478 56.100 -0.421 0.000 0.960 83 R CB 0.072 29.973 30.300 -0.664 0.000 0.855 83 R HN 0.476 nan 8.270 nan 0.000 0.432 84 Y N 0.417 120.732 120.300 0.025 0.000 2.328 84 Y HA 0.461 5.057 4.550 0.077 0.000 0.333 84 Y C -0.212 175.696 175.900 0.014 0.000 0.958 84 Y CA -1.042 57.067 58.100 0.015 0.000 1.167 84 Y CB 1.500 39.969 38.460 0.014 0.000 1.151 84 Y HN -0.170 nan 8.280 nan 0.000 0.470 85 R N 1.624 122.194 120.500 0.115 0.000 4.154 85 R HA 0.068 4.453 4.340 0.076 0.000 0.186 85 R C 0.509 176.803 176.300 -0.010 0.000 1.750 85 R CA 0.389 56.517 56.100 0.047 0.000 1.431 85 R CB -0.358 29.951 30.300 0.014 0.000 1.383 85 R HN 0.851 nan 8.270 nan 0.000 0.788 86 T N -3.857 110.714 114.554 0.028 0.000 2.985 86 T HA 0.210 4.606 4.350 0.076 0.000 0.254 86 T C 1.514 176.189 174.700 -0.042 0.000 1.021 86 T CA -0.021 62.069 62.100 -0.016 0.000 0.957 86 T CB 0.229 69.118 68.868 0.035 0.000 1.047 86 T HN 0.214 nan 8.240 nan 0.000 0.511 87 I N 2.029 122.608 120.570 0.015 0.000 3.132 87 I HA 0.030 4.246 4.170 0.076 0.000 0.255 87 I C 2.944 179.144 176.117 0.139 0.000 1.118 87 I CA 1.032 62.376 61.300 0.073 0.000 1.463 87 I CB -0.340 37.742 38.000 0.138 0.000 1.356 87 I HN 0.270 nan 8.210 nan 0.000 0.463 88 T N -0.681 113.969 114.554 0.159 0.000 2.665 88 T HA -0.247 4.149 4.350 0.076 0.000 0.268 88 T C 1.865 176.665 174.700 0.167 0.000 1.035 88 T CA 2.236 64.487 62.100 0.251 0.000 1.151 88 T CB -1.412 67.608 68.868 0.253 0.000 0.862 88 T HN 0.462 nan 8.240 nan 0.000 0.438 89 T N 0.424 114.834 114.554 -0.239 0.000 2.962 89 T HA 0.245 4.641 4.350 0.076 0.000 0.270 89 T C 2.273 176.653 174.700 -0.534 0.000 1.088 89 T CA 0.875 62.474 62.100 -0.836 0.000 1.127 89 T CB -0.733 67.245 68.868 -1.485 0.000 0.883 89 T HN 0.577 nan 8.240 nan 0.000 0.493 90 A N 0.728 123.351 122.820 -0.329 0.000 1.972 90 A HA 0.029 4.394 4.320 0.076 0.000 0.219 90 A C 1.938 179.320 177.584 -0.338 0.000 1.169 90 A CA 0.960 52.795 52.037 -0.337 0.000 0.635 90 A CB -1.049 17.688 19.000 -0.439 0.000 0.810 90 A HN 0.622 nan 8.150 nan 0.000 0.446 91 Y N -2.185 118.063 120.300 -0.086 0.000 2.561 91 Y HA -0.063 4.533 4.550 0.078 0.000 0.291 91 Y C 1.813 177.711 175.900 -0.003 0.000 1.141 91 Y CA 0.529 58.511 58.100 -0.197 0.000 1.303 91 Y CB -0.370 37.841 38.460 -0.415 0.000 1.015 91 Y HN 0.397 nan 8.280 nan 0.000 0.547 92 Y N 0.161 120.509 120.300 0.080 0.000 2.352 92 Y HA -0.086 4.509 4.550 0.076 0.000 0.292 92 Y C 1.567 177.582 175.900 0.192 0.000 1.136 92 Y CA 0.138 58.396 58.100 0.263 0.000 1.227 92 Y CB -0.519 38.183 38.460 0.404 0.000 0.991 92 Y HN -0.075 nan 8.280 nan 0.000 0.545 93 R N 0.354 120.991 120.500 0.229 0.000 2.484 93 R HA 0.197 4.583 4.340 0.076 0.000 0.293 93 R C 1.170 177.472 176.300 0.003 0.000 1.023 93 R CA 1.034 57.202 56.100 0.114 0.000 1.037 93 R CB -0.273 30.044 30.300 0.027 0.000 0.951 93 R HN 0.580 nan 8.270 nan 0.000 0.418 94 G N 2.255 111.018 108.800 -0.062 0.000 2.179 94 G HA2 -0.344 3.662 3.960 0.076 0.000 0.260 94 G HA3 -0.344 3.662 3.960 0.076 0.000 0.260 94 G C 0.155 174.977 174.900 -0.130 0.000 0.977 94 G CA 0.148 45.118 45.100 -0.216 0.000 0.641 94 G HN 0.947 nan 8.290 nan 0.000 0.533 95 A N 0.521 123.336 122.820 -0.009 0.000 2.520 95 A HA 0.626 4.992 4.320 0.076 0.000 0.245 95 A C 1.526 179.177 177.584 0.111 0.000 1.072 95 A CA 0.894 52.884 52.037 -0.077 0.000 0.761 95 A CB 0.115 18.875 19.000 -0.398 0.000 1.004 95 A HN 0.311 nan 8.150 nan 0.000 0.499 96 M N 1.956 121.576 119.600 0.034 0.000 2.388 96 M HA 0.122 4.648 4.480 0.076 0.000 0.265 96 M C 1.000 177.291 176.300 -0.016 0.000 1.088 96 M CA 1.218 56.566 55.300 0.079 0.000 1.134 96 M CB -1.037 31.432 32.600 -0.219 0.000 1.384 96 M HN 0.831 nan 8.290 nan 0.000 0.447 97 G N -0.559 108.152 108.800 -0.149 0.000 2.698 97 G HA2 0.593 4.598 3.960 0.076 0.000 0.293 97 G HA3 0.593 4.598 3.960 0.076 0.000 0.293 97 G C -1.934 172.719 174.900 -0.412 0.000 1.437 97 G CA -0.553 44.457 45.100 -0.149 0.000 0.852 97 G HN 0.059 nan 8.290 nan 0.000 0.499 98 F N -0.507 119.359 119.950 -0.141 0.000 2.565 98 F HA 0.605 5.177 4.527 0.075 0.000 0.313 98 F C -0.420 175.221 175.800 -0.265 0.000 1.091 98 F CA -0.814 57.061 58.000 -0.207 0.000 0.915 98 F CB 2.509 41.348 39.000 -0.268 0.000 1.208 98 F HN 0.165 nan 8.300 nan 0.000 0.453 99 L N 4.033 125.189 121.223 -0.112 0.000 2.262 99 L HA 0.413 4.799 4.340 0.076 0.000 0.288 99 L C -0.525 176.214 176.870 -0.218 0.000 1.035 99 L CA -0.043 54.642 54.840 -0.258 0.000 0.820 99 L CB 1.106 42.913 42.059 -0.420 0.000 1.204 99 L HN 0.525 nan 8.230 nan 0.000 0.424 100 L N 4.844 125.931 121.223 -0.227 0.000 2.264 100 L HA 0.524 4.910 4.340 0.076 0.000 0.287 100 L C -0.459 176.329 176.870 -0.136 0.000 1.039 100 L CA -0.128 54.597 54.840 -0.192 0.000 0.829 100 L CB 0.803 42.748 42.059 -0.190 0.000 1.211 100 L HN 0.691 nan 8.230 nan 0.000 0.427 101 M N 5.341 124.823 119.600 -0.197 0.000 2.404 101 M HA 0.428 4.953 4.480 0.076 0.000 0.338 101 M C -1.337 174.975 176.300 0.021 0.000 1.150 101 M CA -0.585 54.605 55.300 -0.184 0.000 1.016 101 M CB 1.462 33.874 32.600 -0.313 0.000 1.672 101 M HN 0.563 nan 8.290 nan 0.000 0.448 102 Y N 0.345 120.649 120.300 0.006 0.000 2.665 102 Y HA 0.761 5.357 4.550 0.077 0.000 0.336 102 Y C -1.529 174.418 175.900 0.077 0.000 1.085 102 Y CA -1.396 56.765 58.100 0.101 0.000 1.096 102 Y CB 0.870 39.489 38.460 0.265 0.000 1.301 102 Y HN 0.556 nan 8.280 nan 0.000 0.493 103 D N 1.400 121.950 120.400 0.250 0.000 2.344 103 D HA 0.194 4.880 4.640 0.076 0.000 0.239 103 D C 0.721 177.160 176.300 0.233 0.000 1.064 103 D CA -0.727 53.350 54.000 0.127 0.000 0.829 103 D CB 1.377 42.263 40.800 0.142 0.000 1.129 103 D HN 0.805 nan 8.370 nan 0.000 0.506 104 I N 1.413 122.050 120.570 0.111 0.000 2.700 104 I HA -0.002 4.213 4.170 0.076 0.000 0.261 104 I C 1.254 177.451 176.117 0.132 0.000 1.219 104 I CA 0.980 62.383 61.300 0.172 0.000 1.463 104 I CB 0.048 38.101 38.000 0.088 0.000 1.092 104 I HN 0.265 nan 8.210 nan 0.000 0.452 105 A N 0.863 123.752 122.820 0.115 0.000 2.345 105 A HA 0.189 4.555 4.320 0.076 0.000 0.225 105 A C 0.643 178.291 177.584 0.108 0.000 1.243 105 A CA -0.167 51.926 52.037 0.094 0.000 0.875 105 A CB -0.344 18.701 19.000 0.076 0.000 0.929 105 A HN 0.560 nan 8.150 nan 0.000 0.502 106 N N 0.235 119.025 118.700 0.149 0.000 2.576 106 N HA 0.147 4.932 4.740 0.076 0.000 0.269 106 N C 0.253 175.873 175.510 0.183 0.000 1.058 106 N CA -0.132 53.009 53.050 0.151 0.000 0.860 106 N CB 1.615 40.195 38.487 0.155 0.000 1.249 106 N HN 0.142 nan 8.380 nan 0.000 0.525 107 Q N 1.920 121.807 119.800 0.144 0.000 2.124 107 Q HA -0.148 4.237 4.340 0.076 0.000 0.202 107 Q C 1.352 177.459 176.000 0.178 0.000 0.977 107 Q CA 1.818 57.716 55.803 0.159 0.000 0.850 107 Q CB 0.128 28.934 28.738 0.113 0.000 0.901 107 Q HN 0.667 nan 8.270 nan 0.000 0.429 108 E N -0.433 119.852 120.200 0.142 0.000 2.110 108 E HA -0.154 4.242 4.350 0.076 0.000 0.193 108 E C 1.818 178.516 176.600 0.164 0.000 0.988 108 E CA 1.593 58.069 56.400 0.125 0.000 0.804 108 E CB -0.442 29.321 29.700 0.104 0.000 0.745 108 E HN 0.451 nan 8.360 nan 0.000 0.458 109 S N -0.777 115.053 115.700 0.217 0.000 2.399 109 S HA -0.155 4.361 4.470 0.076 0.000 0.231 109 S C 2.024 176.805 174.600 0.303 0.000 1.022 109 S CA 0.972 59.340 58.200 0.279 0.000 0.983 109 S CB -0.659 62.720 63.200 0.298 0.000 0.803 109 S HN 0.361 nan 8.310 nan 0.000 0.480 110 F N 2.756 122.739 119.950 0.055 0.000 2.187 110 F HA 0.356 4.928 4.527 0.076 0.000 0.295 110 F C 2.511 178.264 175.800 -0.077 0.000 1.091 110 F CA 0.380 58.268 58.000 -0.187 0.000 1.308 110 F CB -0.909 37.871 39.000 -0.367 0.000 1.030 110 F HN 0.273 nan 8.300 nan 0.000 0.487 111 A N 0.379 123.167 122.820 -0.053 0.000 1.978 111 A HA -0.057 4.309 4.320 0.076 0.000 0.220 111 A C 2.297 179.809 177.584 -0.119 0.000 1.170 111 A CA 1.568 53.528 52.037 -0.129 0.000 0.636 111 A CB -1.469 17.522 19.000 -0.016 0.000 0.810 111 A HN 0.438 nan 8.150 nan 0.000 0.448 112 A N -0.684 122.132 122.820 -0.007 0.000 2.168 112 A HA 0.201 4.566 4.320 0.076 0.000 0.215 112 A C 2.005 179.650 177.584 0.102 0.000 1.152 112 A CA 1.120 53.178 52.037 0.036 0.000 0.716 112 A CB -0.612 18.503 19.000 0.191 0.000 0.794 112 A HN 0.310 nan 8.150 nan 0.000 0.465 113 V N -0.028 119.919 119.914 0.054 0.000 2.332 113 V HA -0.365 3.801 4.120 0.076 0.000 0.248 113 V C 2.622 178.787 176.094 0.118 0.000 1.055 113 V CA 2.429 64.814 62.300 0.142 0.000 1.038 113 V CB -0.828 30.953 31.823 -0.071 0.000 0.651 113 V HN 0.675 nan 8.190 nan 0.000 0.450 114 Q N -0.692 119.088 119.800 -0.033 0.000 2.124 114 Q HA -0.230 4.156 4.340 0.076 0.000 0.202 114 Q C 2.063 178.048 176.000 -0.025 0.000 0.977 114 Q CA 1.734 57.519 55.803 -0.030 0.000 0.850 114 Q CB -0.224 28.458 28.738 -0.093 0.000 0.901 114 Q HN 0.640 nan 8.270 nan 0.000 0.429 115 D N -0.356 119.984 120.400 -0.100 0.000 2.117 115 D HA -0.163 4.522 4.640 0.076 0.000 0.197 115 D C 1.432 177.621 176.300 -0.186 0.000 0.987 115 D CA 0.963 54.841 54.000 -0.205 0.000 0.829 115 D CB -0.312 40.271 40.800 -0.361 0.000 0.961 115 D HN 0.355 nan 8.370 nan 0.000 0.460 116 W N 1.655 122.982 121.300 0.045 0.000 2.358 116 W HA -0.059 4.648 4.660 0.078 0.000 0.303 116 W C 2.636 179.188 176.519 0.054 0.000 1.208 116 W CA 0.934 58.319 57.345 0.066 0.000 1.274 116 W CB -0.348 29.148 29.460 0.060 0.000 1.138 116 W HN -0.072 nan 8.180 nan 0.000 0.515 117 A N -0.058 122.933 122.820 0.286 0.000 1.902 117 A HA -0.197 4.169 4.320 0.076 0.000 0.217 117 A C 1.855 179.529 177.584 0.149 0.000 1.181 117 A CA 2.318 54.513 52.037 0.263 0.000 0.623 117 A CB -1.294 17.917 19.000 0.352 0.000 0.818 117 A HN 0.231 nan 8.150 nan 0.000 0.443 118 T N 0.108 114.712 114.554 0.083 0.000 2.746 118 T HA -0.178 4.218 4.350 0.076 0.000 0.267 118 T C 2.045 176.776 174.700 0.052 0.000 1.039 118 T CA 1.627 63.745 62.100 0.030 0.000 1.142 118 T CB -0.271 68.584 68.868 -0.022 0.000 0.866 118 T HN 0.569 nan 8.240 nan 0.000 0.444 119 Q N 0.148 120.016 119.800 0.112 0.000 2.124 119 Q HA -0.022 4.364 4.340 0.076 0.000 0.202 119 Q C 2.429 178.618 176.000 0.316 0.000 0.977 119 Q CA 1.082 57.016 55.803 0.217 0.000 0.850 119 Q CB -0.377 28.547 28.738 0.309 0.000 0.901 119 Q HN 0.547 nan 8.270 nan 0.000 0.429 120 I N 0.800 121.503 120.570 0.221 0.000 2.163 120 I HA -0.293 3.923 4.170 0.076 0.000 0.243 120 I C 2.276 178.451 176.117 0.097 0.000 1.085 120 I CA 1.078 62.379 61.300 0.002 0.000 1.347 120 I CB -0.204 37.555 38.000 -0.401 0.000 1.044 120 I HN 0.068 nan 8.210 nan 0.000 0.408 121 K N 0.231 120.673 120.400 0.070 0.000 2.097 121 K HA -0.070 4.295 4.320 0.076 0.000 0.205 121 K C 2.112 178.727 176.600 0.025 0.000 1.050 121 K CA 1.369 57.686 56.287 0.050 0.000 0.938 121 K CB -0.634 31.880 32.500 0.023 0.000 0.718 121 K HN 0.309 nan 8.250 nan 0.000 0.442 122 T N 0.100 114.636 114.554 -0.029 0.000 2.777 122 T HA -0.103 4.293 4.350 0.076 0.000 0.266 122 T C 1.264 175.815 174.700 -0.249 0.000 1.040 122 T CA 1.277 63.243 62.100 -0.224 0.000 1.141 122 T CB -0.163 68.440 68.868 -0.441 0.000 0.868 122 T HN 0.170 nan 8.240 nan 0.000 0.444 123 Y N 0.163 120.516 120.300 0.088 0.000 2.444 123 Y HA 0.510 5.106 4.550 0.077 0.000 0.249 123 Y C 1.097 177.156 175.900 0.265 0.000 1.134 123 Y CA -0.511 57.654 58.100 0.109 0.000 1.261 123 Y CB 0.666 39.087 38.460 -0.064 0.000 1.143 123 Y HN 0.039 nan 8.280 nan 0.000 0.523 124 S N 0.068 116.035 115.700 0.446 0.000 2.599 124 S HA 0.404 4.920 4.470 0.076 0.000 0.294 124 S C -0.932 173.933 174.600 0.441 0.000 1.094 124 S CA -0.958 57.548 58.200 0.509 0.000 0.931 124 S CB 0.549 64.148 63.200 0.666 0.000 1.093 124 S HN 0.306 nan 8.310 nan 0.000 0.488 125 W N 2.771 124.156 121.300 0.143 0.000 2.148 125 W HA 0.227 4.933 4.660 0.075 0.000 0.347 125 W C 0.559 177.130 176.519 0.087 0.000 1.288 125 W CA -0.411 56.988 57.345 0.090 0.000 1.252 125 W CB -0.684 28.816 29.460 0.065 0.000 1.156 125 W HN 0.833 nan 8.180 nan 0.000 0.580 126 D N 0.988 121.369 120.400 -0.032 0.000 2.218 126 D HA -0.229 4.457 4.640 0.076 0.000 0.204 126 D C 1.324 177.367 176.300 -0.428 0.000 0.976 126 D CA 1.505 55.405 54.000 -0.168 0.000 0.853 126 D CB -0.010 40.738 40.800 -0.086 0.000 0.939 126 D HN 0.279 nan 8.370 nan 0.000 0.481 127 N N 0.082 118.214 118.700 -0.946 0.000 2.461 127 N HA 0.119 4.904 4.740 0.076 0.000 0.188 127 N C -0.237 174.653 175.510 -1.034 0.000 1.134 127 N CA 0.222 52.619 53.050 -1.089 0.000 0.878 127 N CB 0.001 37.689 38.487 -1.331 0.000 0.972 127 N HN 0.150 nan 8.380 nan 0.000 0.456 128 A N 0.827 123.079 122.820 -0.946 0.000 2.540 128 A HA 0.076 4.442 4.320 0.076 0.000 0.239 128 A C 0.524 178.064 177.584 -0.072 0.000 1.061 128 A CA 0.106 52.031 52.037 -0.186 0.000 0.758 128 A CB 0.330 19.494 19.000 0.273 0.000 0.991 128 A HN 0.061 nan 8.150 nan 0.000 0.502 129 Q N 0.422 120.215 119.800 -0.013 0.000 2.215 129 Q HA 0.653 5.039 4.340 0.076 0.000 0.256 129 Q C -0.804 175.215 176.000 0.031 0.000 0.972 129 Q CA -0.498 55.301 55.803 -0.006 0.000 0.889 129 Q CB 1.897 30.610 28.738 -0.042 0.000 1.281 129 Q HN 0.491 nan 8.270 nan 0.000 0.456 130 V N 2.004 121.901 119.914 -0.027 0.000 2.686 130 V HA 0.500 4.665 4.120 0.076 0.000 0.306 130 V C -0.691 175.297 176.094 -0.176 0.000 1.065 130 V CA -0.801 61.372 62.300 -0.212 0.000 0.894 130 V CB 2.328 33.694 31.823 -0.761 0.000 1.004 130 V HN 0.716 nan 8.190 nan 0.000 0.424 131 I N 4.556 125.019 120.570 -0.179 0.000 2.378 131 I HA 0.562 4.778 4.170 0.076 0.000 0.291 131 I C -0.925 175.114 176.117 -0.130 0.000 0.992 131 I CA -0.887 60.359 61.300 -0.089 0.000 1.154 131 I CB 1.473 39.426 38.000 -0.078 0.000 1.315 131 I HN 0.630 nan 8.210 nan 0.000 0.448 132 L N 8.968 130.225 121.223 0.056 0.000 2.281 132 L HA 0.460 4.845 4.340 0.076 0.000 0.285 132 L C -1.009 175.870 176.870 0.016 0.000 1.074 132 L CA 0.063 55.014 54.840 0.185 0.000 0.817 132 L CB 1.198 43.608 42.059 0.586 0.000 1.168 132 L HN 0.385 nan 8.230 nan 0.000 0.434 133 V N 4.943 124.774 119.914 -0.138 0.000 2.378 133 V HA 0.494 4.660 4.120 0.076 0.000 0.288 133 V C 0.693 176.434 176.094 -0.588 0.000 1.016 133 V CA -0.517 61.541 62.300 -0.404 0.000 0.840 133 V CB 1.292 32.790 31.823 -0.542 0.000 0.994 133 V HN 0.890 nan 8.190 nan 0.000 0.431 134 G N 3.258 111.628 108.800 -0.716 0.000 2.639 134 G HA2 0.222 4.228 3.960 0.076 0.000 0.312 134 G HA3 0.222 4.228 3.960 0.076 0.000 0.312 134 G C -0.027 174.575 174.900 -0.496 0.000 0.911 134 G CA -0.229 44.271 45.100 -1.000 0.000 1.410 134 G HN 0.627 nan 8.290 nan 0.000 0.469 135 N N 1.330 119.771 118.700 -0.432 0.000 2.381 135 N HA 0.172 4.957 4.740 0.076 0.000 0.254 135 N C 0.791 176.257 175.510 -0.073 0.000 1.264 135 N CA -0.216 52.735 53.050 -0.164 0.000 0.942 135 N CB 0.321 38.740 38.487 -0.114 0.000 1.190 135 N HN 0.510 nan 8.380 nan 0.000 0.495 136 K N -0.413 119.993 120.400 0.010 0.000 3.167 136 K HA -0.183 4.183 4.320 0.076 0.000 0.272 136 K C 0.896 177.499 176.600 0.006 0.000 1.137 136 K CA 0.742 57.041 56.287 0.020 0.000 0.800 136 K CB -2.742 29.783 32.500 0.040 0.000 1.253 136 K HN 0.702 nan 8.250 nan 0.000 0.497 137 C N -0.527 118.772 119.300 -0.002 0.000 2.449 137 C HA -0.073 4.433 4.460 0.076 0.000 0.283 137 C C 2.110 177.104 174.990 0.006 0.000 1.453 137 C CA 0.777 59.798 59.018 0.005 0.000 1.779 137 C CB -0.562 27.184 27.740 0.010 0.000 1.779 137 C HN 0.622 nan 8.230 nan 0.000 0.546 138 D N 1.540 121.936 120.400 -0.006 0.000 2.310 138 D HA -0.127 4.559 4.640 0.076 0.000 0.212 138 D C 1.206 177.506 176.300 0.000 0.000 0.965 138 D CA 0.705 54.697 54.000 -0.013 0.000 0.879 138 D CB -0.447 40.329 40.800 -0.040 0.000 0.921 138 D HN 0.586 nan 8.370 nan 0.000 0.510 139 L N 1.265 122.495 121.223 0.012 0.000 2.998 139 L HA 0.128 4.514 4.340 0.076 0.000 0.234 139 L C 1.741 178.625 176.870 0.025 0.000 1.350 139 L CA -0.307 54.546 54.840 0.022 0.000 1.202 139 L CB 0.101 42.180 42.059 0.034 0.000 1.583 139 L HN -0.128 nan 8.230 nan 0.000 0.456 140 E N 1.589 121.800 120.200 0.020 0.000 2.118 140 E HA -0.272 4.124 4.350 0.076 0.000 0.195 140 E C 1.663 178.276 176.600 0.021 0.000 0.992 140 E CA 1.903 58.316 56.400 0.021 0.000 0.804 140 E CB 0.098 29.808 29.700 0.018 0.000 0.741 140 E HN 0.618 nan 8.360 nan 0.000 0.458 141 D N -0.146 120.266 120.400 0.020 0.000 2.371 141 D HA -0.155 4.531 4.640 0.076 0.000 0.221 141 D C 0.684 176.999 176.300 0.024 0.000 0.986 141 D CA 0.740 54.752 54.000 0.020 0.000 0.899 141 D CB -0.141 40.670 40.800 0.018 0.000 0.902 141 D HN 0.421 nan 8.370 nan 0.000 0.530 142 E N -0.380 119.837 120.200 0.029 0.000 2.630 142 E HA 0.096 4.492 4.350 0.076 0.000 0.218 142 E C 0.224 176.847 176.600 0.039 0.000 0.977 142 E CA -0.556 55.865 56.400 0.035 0.000 1.038 142 E CB 0.900 30.624 29.700 0.040 0.000 1.051 142 E HN 0.100 nan 8.360 nan 0.000 0.487 143 R N 1.667 122.188 120.500 0.034 0.000 2.538 143 R HA -0.008 4.378 4.340 0.076 0.000 0.282 143 R C 0.879 177.198 176.300 0.031 0.000 1.009 143 R CA 0.381 56.503 56.100 0.036 0.000 1.063 143 R CB 0.568 30.886 30.300 0.030 0.000 0.945 143 R HN 0.085 nan 8.270 nan 0.000 0.414 144 V N 1.665 121.600 119.914 0.035 0.000 3.548 144 V HA 0.224 4.390 4.120 0.076 0.000 0.279 144 V C -0.056 176.031 176.094 -0.012 0.000 1.446 144 V CA -0.216 62.097 62.300 0.022 0.000 1.023 144 V CB 1.002 32.849 31.823 0.040 0.000 0.820 144 V HN 0.325 nan 8.190 nan 0.000 0.438 145 V N 3.503 123.398 119.914 -0.031 0.000 2.313 145 V HA 0.502 4.667 4.120 0.076 0.000 0.278 145 V C -2.451 173.573 176.094 -0.117 0.000 1.017 145 V CA -1.729 60.469 62.300 -0.170 0.000 0.823 145 V CB 0.821 32.464 31.823 -0.301 0.000 1.010 145 V HN 0.300 nan 8.190 nan 0.000 0.443 146 P HA 0.152 nan 4.420 nan 0.000 0.269 146 P C 0.844 178.099 177.300 -0.075 0.000 1.209 146 P CA 0.005 63.064 63.100 -0.069 0.000 0.776 146 P CB 0.990 32.650 31.700 -0.066 0.000 0.876 147 A N 3.190 126.014 122.820 0.005 0.000 1.940 147 A HA -0.220 4.146 4.320 0.076 0.000 0.219 147 A C 1.909 179.399 177.584 -0.158 0.000 1.176 147 A CA 1.442 53.510 52.037 0.052 0.000 0.631 147 A CB -0.933 18.162 19.000 0.159 0.000 0.814 147 A HN 0.525 nan 8.150 nan 0.000 0.446 148 E N 0.304 120.431 120.200 -0.122 0.000 2.153 148 E HA -0.187 4.208 4.350 0.076 0.000 0.194 148 E C 1.323 177.816 176.600 -0.178 0.000 0.988 148 E CA 1.395 57.705 56.400 -0.151 0.000 0.811 148 E CB -0.334 29.314 29.700 -0.086 0.000 0.746 148 E HN 0.610 nan 8.360 nan 0.000 0.466 149 D N -0.275 120.025 120.400 -0.167 0.000 2.149 149 D HA -0.076 4.610 4.640 0.076 0.000 0.201 149 D C 1.946 178.198 176.300 -0.081 0.000 0.972 149 D CA 1.294 55.224 54.000 -0.116 0.000 0.835 149 D CB -0.607 40.099 40.800 -0.157 0.000 0.966 149 D HN 0.271 nan 8.370 nan 0.000 0.476 150 G N 0.685 109.323 108.800 -0.271 0.000 2.418 150 G HA2 -0.274 3.731 3.960 0.076 0.000 0.217 150 G HA3 -0.274 3.731 3.960 0.076 0.000 0.217 150 G C 1.694 176.251 174.900 -0.573 0.000 1.158 150 G CA 0.383 45.372 45.100 -0.184 0.000 0.771 150 G HN 0.209 nan 8.290 nan 0.000 0.545 151 R N -0.311 119.638 120.500 -0.918 0.000 2.081 151 R HA 0.028 4.414 4.340 0.076 0.000 0.235 151 R C 2.665 178.807 176.300 -0.263 0.000 1.131 151 R CA 1.113 56.812 56.100 -0.667 0.000 0.960 151 R CB -0.297 29.712 30.300 -0.485 0.000 0.856 151 R HN 0.240 nan 8.270 nan 0.000 0.436 152 R N 0.667 121.057 120.500 -0.183 0.000 2.081 152 R HA -0.145 4.241 4.340 0.076 0.000 0.235 152 R C 2.198 178.453 176.300 -0.075 0.000 1.131 152 R CA 1.260 57.301 56.100 -0.098 0.000 0.960 152 R CB -0.248 30.013 30.300 -0.066 0.000 0.856 152 R HN 0.105 nan 8.270 nan 0.000 0.436 153 L N 0.538 121.742 121.223 -0.031 0.000 2.056 153 L HA -0.031 4.355 4.340 0.076 0.000 0.207 153 L C 2.234 179.059 176.870 -0.075 0.000 1.078 153 L CA 2.035 56.850 54.840 -0.042 0.000 0.749 153 L CB -0.676 41.385 42.059 0.004 0.000 0.901 153 L HN 0.215 nan 8.230 nan 0.000 0.433 154 A N -0.768 122.064 122.820 0.020 0.000 1.908 154 A HA -0.303 4.062 4.320 0.076 0.000 0.218 154 A C 2.104 179.648 177.584 -0.066 0.000 1.181 154 A CA 2.020 54.109 52.037 0.086 0.000 0.627 154 A CB -1.036 18.131 19.000 0.279 0.000 0.818 154 A HN 0.566 nan 8.150 nan 0.000 0.445 155 D N -0.290 120.070 120.400 -0.067 0.000 2.117 155 D HA -0.154 4.531 4.640 0.076 0.000 0.197 155 D C 1.294 177.516 176.300 -0.130 0.000 0.987 155 D CA 1.530 55.483 54.000 -0.079 0.000 0.829 155 D CB -0.190 40.569 40.800 -0.067 0.000 0.961 155 D HN 0.363 nan 8.370 nan 0.000 0.460 156 D N -0.324 119.987 120.400 -0.149 0.000 2.133 156 D HA -0.130 4.555 4.640 0.076 0.000 0.195 156 D C 1.814 177.963 176.300 -0.250 0.000 0.997 156 D CA 0.837 54.736 54.000 -0.168 0.000 0.840 156 D CB -0.140 40.566 40.800 -0.156 0.000 0.947 156 D HN 0.355 nan 8.370 nan 0.000 0.452 157 L N -1.167 119.802 121.223 -0.424 0.000 2.607 157 L HA 0.256 4.642 4.340 0.076 0.000 0.228 157 L C 1.173 177.609 176.870 -0.723 0.000 1.123 157 L CA 0.249 54.664 54.840 -0.708 0.000 0.890 157 L CB 0.216 41.521 42.059 -1.256 0.000 1.103 157 L HN 0.088 nan 8.230 nan 0.000 0.468 158 G N 0.308 108.867 108.800 -0.402 0.000 2.171 158 G HA2 -0.258 3.748 3.960 0.076 0.000 0.238 158 G HA3 -0.258 3.748 3.960 0.076 0.000 0.238 158 G C -0.224 174.759 174.900 0.140 0.000 1.039 158 G CA -0.348 44.679 45.100 -0.121 0.000 0.759 158 G HN 0.094 nan 8.290 nan 0.000 0.501 159 F N 0.206 120.175 119.950 0.032 0.000 2.523 159 F HA 0.669 5.242 4.527 0.076 0.000 0.329 159 F C 0.747 176.597 175.800 0.084 0.000 1.061 159 F CA -2.299 55.736 58.000 0.059 0.000 0.967 159 F CB 0.900 39.955 39.000 0.092 0.000 1.218 159 F HN -0.024 nan 8.300 nan 0.000 0.480 160 E N 0.673 121.045 120.200 0.287 0.000 2.369 160 E HA 0.274 4.670 4.350 0.076 0.000 0.255 160 E C -1.357 175.420 176.600 0.295 0.000 1.172 160 E CA -0.113 56.416 56.400 0.215 0.000 0.932 160 E CB 1.121 30.913 29.700 0.153 0.000 1.040 160 E HN 0.474 nan 8.360 nan 0.000 0.454 161 F N 0.581 120.554 119.950 0.039 0.000 2.596 161 F HA 0.482 5.056 4.527 0.077 0.000 0.311 161 F C -1.828 173.902 175.800 -0.117 0.000 1.116 161 F CA -0.739 57.280 58.000 0.032 0.000 0.957 161 F CB 1.064 40.084 39.000 0.033 0.000 1.250 161 F HN 0.280 nan 8.300 nan 0.000 0.444 162 F N 3.028 122.391 119.950 -0.978 0.000 2.619 162 F HA 0.412 4.984 4.527 0.076 0.000 0.308 162 F C -0.482 174.703 175.800 -1.024 0.000 1.097 162 F CA -0.725 56.824 58.000 -0.752 0.000 0.953 162 F CB 2.218 41.023 39.000 -0.325 0.000 1.287 162 F HN 0.392 nan 8.300 nan 0.000 0.446 163 E N 1.476 121.495 120.200 -0.301 0.000 2.283 163 E HA 0.772 5.167 4.350 0.076 0.000 0.271 163 E C -0.858 175.728 176.600 -0.022 0.000 1.031 163 E CA -0.621 55.684 56.400 -0.157 0.000 0.868 163 E CB 1.857 31.561 29.700 0.006 0.000 1.094 163 E HN 0.646 nan 8.360 nan 0.000 0.401 164 A N 1.408 124.211 122.820 -0.028 0.000 2.581 164 A HA 0.620 4.986 4.320 0.076 0.000 0.290 164 A C -1.328 176.303 177.584 0.077 0.000 1.119 164 A CA -0.602 51.470 52.037 0.059 0.000 0.670 164 A CB 2.186 21.315 19.000 0.216 0.000 1.280 164 A HN 0.364 nan 8.150 nan 0.000 0.425 165 S N -0.710 115.030 115.700 0.067 0.000 2.776 165 S HA 0.534 5.050 4.470 0.076 0.000 0.284 165 S C 0.690 175.266 174.600 -0.040 0.000 1.160 165 S CA 0.371 58.586 58.200 0.026 0.000 1.051 165 S CB 1.034 64.209 63.200 -0.042 0.000 1.037 165 S HN 2.045 nan 8.310 nan 0.000 0.485 166 A N 5.027 127.870 122.820 0.039 0.000 1.933 166 A HA -0.065 4.301 4.320 0.076 0.000 0.218 166 A C 1.992 179.496 177.584 -0.133 0.000 1.175 166 A CA 1.842 53.851 52.037 -0.047 0.000 0.628 166 A CB -0.518 18.607 19.000 0.208 0.000 0.814 166 A HN 0.827 nan 8.150 nan 0.000 0.444 167 K N -0.635 119.589 120.400 -0.293 0.000 2.057 167 K HA -0.139 4.226 4.320 0.076 0.000 0.207 167 K C 1.058 177.326 176.600 -0.554 0.000 1.049 167 K CA 1.577 57.333 56.287 -0.884 0.000 0.931 167 K CB -0.036 31.976 32.500 -0.813 0.000 0.714 167 K HN 0.345 nan 8.250 nan 0.000 0.440 168 E N 0.531 120.553 120.200 -0.296 0.000 2.476 168 E HA -0.032 4.364 4.350 0.076 0.000 0.196 168 E C -0.327 176.185 176.600 -0.147 0.000 1.029 168 E CA -0.056 56.227 56.400 -0.195 0.000 0.896 168 E CB 0.152 29.770 29.700 -0.137 0.000 1.012 168 E HN 0.321 nan 8.360 nan 0.000 0.475 169 N N 1.053 119.657 118.700 -0.159 0.000 2.727 169 N HA -0.193 4.593 4.740 0.076 0.000 0.251 169 N C -1.155 174.287 175.510 -0.114 0.000 1.040 169 N CA 0.328 53.293 53.050 -0.142 0.000 0.712 169 N CB -1.602 36.814 38.487 -0.118 0.000 0.912 169 N HN 0.192 nan 8.380 nan 0.000 0.545 170 I N 0.703 121.209 120.570 -0.106 0.000 2.330 170 I HA 0.218 4.434 4.170 0.076 0.000 0.289 170 I C 0.707 176.775 176.117 -0.081 0.000 1.001 170 I CA -0.765 60.491 61.300 -0.073 0.000 1.193 170 I CB 1.175 39.149 38.000 -0.043 0.000 1.345 170 I HN 0.169 nan 8.210 nan 0.000 0.461 171 N N 3.298 121.935 118.700 -0.105 0.000 2.753 171 N HA -0.158 4.628 4.740 0.076 0.000 0.251 171 N C 0.956 176.351 175.510 -0.192 0.000 1.097 171 N CA 0.791 53.726 53.050 -0.192 0.000 0.786 171 N CB -1.118 37.245 38.487 -0.208 0.000 1.137 171 N HN 0.434 nan 8.380 nan 0.000 0.566 172 V N 0.262 120.069 119.914 -0.179 0.000 2.270 172 V HA -0.241 3.925 4.120 0.076 0.000 0.245 172 V C 2.776 178.835 176.094 -0.058 0.000 1.043 172 V CA 2.921 65.068 62.300 -0.256 0.000 1.014 172 V CB -0.594 30.951 31.823 -0.463 0.000 0.645 172 V HN 0.650 nan 8.190 nan 0.000 0.447 173 K N -0.375 120.027 120.400 0.004 0.000 2.032 173 K HA -0.309 4.056 4.320 0.076 0.000 0.209 173 K C 1.949 178.541 176.600 -0.015 0.000 1.048 173 K CA 2.179 58.529 56.287 0.106 0.000 0.927 173 K CB -0.962 31.600 32.500 0.103 0.000 0.712 173 K HN 0.562 nan 8.250 nan 0.000 0.441 174 Q N -0.015 119.686 119.800 -0.165 0.000 2.096 174 Q HA -0.051 4.335 4.340 0.076 0.000 0.204 174 Q C 2.279 178.021 176.000 -0.430 0.000 0.982 174 Q CA 1.662 57.263 55.803 -0.338 0.000 0.850 174 Q CB -0.481 27.880 28.738 -0.628 0.000 0.901 174 Q HN 0.397 nan 8.270 nan 0.000 0.422 175 V N -0.306 119.344 119.914 -0.440 0.000 2.261 175 V HA -0.237 3.929 4.120 0.076 0.000 0.246 175 V C 1.717 177.651 176.094 -0.266 0.000 1.047 175 V CA 1.772 63.863 62.300 -0.348 0.000 1.015 175 V CB -0.502 31.163 31.823 -0.263 0.000 0.642 175 V HN 0.297 nan 8.190 nan 0.000 0.446 176 F N 0.445 120.245 119.950 -0.249 0.000 2.186 176 F HA -0.122 4.449 4.527 0.074 0.000 0.299 176 F C 2.477 178.231 175.800 -0.075 0.000 1.090 176 F CA 1.699 59.545 58.000 -0.256 0.000 1.307 176 F CB -0.373 38.199 39.000 -0.713 0.000 1.019 176 F HN 0.202 nan 8.300 nan 0.000 0.489 177 E N -0.373 119.906 120.200 0.132 0.000 2.106 177 E HA -0.224 4.172 4.350 0.076 0.000 0.192 177 E C 2.189 178.864 176.600 0.126 0.000 0.984 177 E CA 0.854 57.339 56.400 0.142 0.000 0.806 177 E CB -0.158 29.612 29.700 0.116 0.000 0.750 177 E HN 0.111 nan 8.360 nan 0.000 0.458 178 R N 1.336 121.890 120.500 0.090 0.000 2.081 178 R HA -0.155 4.231 4.340 0.076 0.000 0.235 178 R C 2.158 178.524 176.300 0.110 0.000 1.131 178 R CA 1.028 57.208 56.100 0.133 0.000 0.960 178 R CB -0.768 29.657 30.300 0.209 0.000 0.856 178 R HN 0.162 nan 8.270 nan 0.000 0.436 179 L N -0.043 121.218 121.223 0.063 0.000 2.012 179 L HA -0.106 4.280 4.340 0.076 0.000 0.210 179 L C 2.110 179.033 176.870 0.088 0.000 1.073 179 L CA 1.647 56.511 54.840 0.041 0.000 0.748 179 L CB -0.655 41.387 42.059 -0.029 0.000 0.891 179 L HN 0.115 nan 8.230 nan 0.000 0.431 180 V N -0.135 119.878 119.914 0.166 0.000 2.343 180 V HA -0.302 3.863 4.120 0.076 0.000 0.247 180 V C 2.320 178.538 176.094 0.208 0.000 1.051 180 V CA 1.938 64.391 62.300 0.255 0.000 1.036 180 V CB -0.812 31.191 31.823 0.300 0.000 0.654 180 V HN 0.451 nan 8.190 nan 0.000 0.451 181 D N 0.433 120.953 120.400 0.200 0.000 2.104 181 D HA -0.151 4.534 4.640 0.076 0.000 0.194 181 D C 2.192 178.555 176.300 0.105 0.000 0.994 181 D CA 1.978 56.114 54.000 0.226 0.000 0.830 181 D CB -0.515 40.424 40.800 0.231 0.000 0.959 181 D HN 0.507 nan 8.370 nan 0.000 0.452 182 V N -0.713 119.244 119.914 0.073 0.000 2.626 182 V HA -0.130 4.036 4.120 0.076 0.000 0.252 182 V C 2.342 178.412 176.094 -0.041 0.000 1.067 182 V CA 0.928 63.242 62.300 0.023 0.000 1.081 182 V CB -0.771 31.073 31.823 0.034 0.000 0.686 182 V HN 0.091 nan 8.190 nan 0.000 0.468 183 I N -0.006 120.520 120.570 -0.072 0.000 2.179 183 I HA -0.221 3.995 4.170 0.076 0.000 0.242 183 I C 2.791 178.790 176.117 -0.195 0.000 1.088 183 I CA 1.933 63.115 61.300 -0.196 0.000 1.357 183 I CB -0.537 37.222 38.000 -0.402 0.000 1.051 183 I HN 0.362 nan 8.210 nan 0.000 0.409 184 C N 0.693 119.910 119.300 -0.138 0.000 2.429 184 C HA -0.141 4.364 4.460 0.076 0.000 0.277 184 C C 2.664 177.538 174.990 -0.193 0.000 1.262 184 C CA 0.865 59.761 59.018 -0.203 0.000 1.733 184 C CB -1.081 26.432 27.740 -0.379 0.000 2.010 184 C HN 0.500 nan 8.230 nan 0.000 0.483 185 E N 0.855 120.972 120.200 -0.138 0.000 2.051 185 E HA -0.246 4.150 4.350 0.076 0.000 0.192 185 E C 2.112 178.676 176.600 -0.061 0.000 0.991 185 E CA 1.240 57.595 56.400 -0.075 0.000 0.799 185 E CB -0.168 29.521 29.700 -0.019 0.000 0.748 185 E HN 0.411 nan 8.360 nan 0.000 0.449 186 K N 1.289 121.645 120.400 -0.073 0.000 2.097 186 K HA -0.111 4.255 4.320 0.076 0.000 0.206 186 K C 1.982 178.547 176.600 -0.057 0.000 1.049 186 K CA 1.245 57.486 56.287 -0.076 0.000 0.933 186 K CB -0.243 32.186 32.500 -0.118 0.000 0.717 186 K HN 0.112 nan 8.250 nan 0.000 0.442 187 M N 0.044 119.609 119.600 -0.059 0.000 2.202 187 M HA -0.160 4.365 4.480 0.076 0.000 0.262 187 M C 1.000 177.306 176.300 0.011 0.000 1.063 187 M CA 1.800 57.095 55.300 -0.008 0.000 1.097 187 M CB -0.105 32.473 32.600 -0.036 0.000 1.382 187 M HN 0.094 nan 8.290 nan 0.000 0.413 188 N N 1.087 119.780 118.700 -0.013 0.000 2.383 188 N HA 0.025 4.811 4.740 0.076 0.000 0.192 188 N C 0.231 175.748 175.510 0.012 0.000 1.141 188 N CA -0.014 53.041 53.050 0.008 0.000 0.851 188 N CB 0.083 38.569 38.487 -0.002 0.000 0.976 188 N HN 0.474 nan 8.380 nan 0.000 0.465 189 E N 0.000 120.203 120.200 0.004 0.000 2.725 189 E HA 0.000 4.396 4.350 0.076 0.000 0.291 189 E CA 0.000 56.403 56.400 0.005 0.000 0.976 189 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 189 E HN 0.000 nan 8.360 nan 0.000 0.440