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 1wy6_1_A DATA FIRST_RESID 7 DATA SEQUENCE EIIRKLMDAK KFLLDGYIDE GVKIVLEITK SSTKSEYNWF IcNLLESIDc DATA SEQUENCE RYMFQVLDKI GSYFDLDKcQ NLKSVVEcGV INNTLNEHVN KALDILVIQG DATA SEQUENCE KRDKLEEIGR EILXXNEVSA SILVAIANAL RRVGDERDAT TLLIEAcKKG DATA SEQUENCE EKEAcNAVNT L 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.618 176.600 0.031 0.000 1.382 7 E CA 0.000 56.414 56.400 0.023 0.000 0.976 7 E CB 0.000 29.715 29.700 0.026 0.000 0.812 8 I N 3.422 124.019 120.570 0.045 0.000 2.151 8 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 8 I C 2.301 178.474 176.117 0.093 0.000 1.080 8 I CA 1.367 62.702 61.300 0.058 0.000 1.339 8 I CB -0.695 37.362 38.000 0.096 0.000 1.039 8 I HN 0.752 nan 8.210 nan 0.000 0.409 9 I N 0.476 121.133 120.570 0.145 0.000 2.394 9 I HA -0.281 3.888 4.170 -0.000 0.000 0.251 9 I C 2.784 178.994 176.117 0.154 0.000 1.136 9 I CA 1.082 62.517 61.300 0.224 0.000 1.425 9 I CB -0.102 38.013 38.000 0.192 0.000 1.079 9 I HN 0.196 nan 8.210 nan 0.000 0.425 10 R N 0.298 120.847 120.500 0.083 0.000 2.066 10 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 10 R C 2.275 178.591 176.300 0.027 0.000 1.131 10 R CA 0.955 57.085 56.100 0.050 0.000 0.955 10 R CB -0.264 30.051 30.300 0.025 0.000 0.851 10 R HN 0.160 nan 8.270 nan 0.000 0.432 11 K N 0.961 121.366 120.400 0.007 0.000 2.103 11 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 11 K C 2.108 178.669 176.600 -0.065 0.000 1.048 11 K CA 1.166 57.436 56.287 -0.028 0.000 0.930 11 K CB -0.257 32.216 32.500 -0.045 0.000 0.716 11 K HN 0.240 nan 8.250 nan 0.000 0.444 12 L N 0.143 121.318 121.223 -0.080 0.000 2.093 12 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 12 L C 2.430 179.317 176.870 0.029 0.000 1.085 12 L CA 0.730 55.424 54.840 -0.243 0.000 0.755 12 L CB -0.328 41.575 42.059 -0.260 0.000 0.904 12 L HN 0.128 nan 8.230 nan 0.000 0.435 13 M N -0.639 119.043 119.600 0.137 0.000 2.229 13 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 13 M C 1.788 178.124 176.300 0.060 0.000 1.063 13 M CA 1.450 56.848 55.300 0.163 0.000 1.114 13 M CB -1.117 31.558 32.600 0.125 0.000 1.387 13 M HN 0.207 nan 8.290 nan 0.000 0.420 14 D N 0.296 120.695 120.400 -0.002 0.000 2.117 14 D HA -0.040 4.599 4.640 -0.000 0.000 0.198 14 D C 1.906 178.173 176.300 -0.055 0.000 0.982 14 D CA 1.573 55.516 54.000 -0.097 0.000 0.828 14 D CB 0.197 40.954 40.800 -0.071 0.000 0.967 14 D HN 0.242 nan 8.370 nan 0.000 0.464 15 A N 0.540 123.401 122.820 0.068 0.000 1.898 15 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 15 A C 2.126 179.868 177.584 0.263 0.000 1.181 15 A CA 1.721 53.870 52.037 0.188 0.000 0.620 15 A CB -0.667 18.331 19.000 -0.003 0.000 0.819 15 A HN 0.245 nan 8.150 nan 0.000 0.442 16 K N -0.044 120.545 120.400 0.315 0.000 2.020 16 K HA -0.243 4.076 4.320 -0.000 0.000 0.212 16 K C 2.179 178.853 176.600 0.125 0.000 1.050 16 K CA 2.035 58.495 56.287 0.287 0.000 0.929 16 K CB -0.237 32.421 32.500 0.263 0.000 0.714 16 K HN 0.413 nan 8.250 nan 0.000 0.443 17 K N -0.439 119.980 120.400 0.031 0.000 2.032 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 17 K C 2.014 178.618 176.600 0.006 0.000 1.048 17 K CA 1.808 58.068 56.287 -0.045 0.000 0.927 17 K CB -0.210 32.181 32.500 -0.180 0.000 0.712 17 K HN 0.045 nan 8.250 nan 0.000 0.441 18 F N 1.348 121.306 119.950 0.013 0.000 2.065 18 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 18 F C 2.075 177.923 175.800 0.080 0.000 1.112 18 F CA 1.336 59.350 58.000 0.025 0.000 1.212 18 F CB -0.732 38.259 39.000 -0.014 0.000 0.975 18 F HN -0.002 nan 8.300 nan 0.000 0.476 19 L N -0.592 120.783 121.223 0.254 0.000 1.989 19 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 19 L C 2.474 179.377 176.870 0.055 0.000 1.071 19 L CA 1.314 56.216 54.840 0.103 0.000 0.749 19 L CB -1.017 41.107 42.059 0.109 0.000 0.890 19 L HN 0.158 nan 8.230 nan 0.000 0.431 20 L N -0.364 120.922 121.223 0.105 0.000 2.127 20 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 20 L C 1.633 178.622 176.870 0.198 0.000 1.089 20 L CA 0.983 55.909 54.840 0.143 0.000 0.757 20 L CB -0.540 41.573 42.059 0.090 0.000 0.899 20 L HN 0.310 nan 8.230 nan 0.000 0.434 21 D N -0.490 120.003 120.400 0.155 0.000 2.340 21 D HA 0.094 4.733 4.640 -0.000 0.000 0.220 21 D C 1.618 177.873 176.300 -0.075 0.000 1.039 21 D CA 0.959 55.072 54.000 0.188 0.000 0.866 21 D CB 0.586 41.610 40.800 0.374 0.000 0.913 21 D HN 0.362 nan 8.370 nan 0.000 0.523 22 G N 0.400 108.867 108.800 -0.555 0.000 2.175 22 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 22 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 22 G C 0.091 174.663 174.900 -0.547 0.000 0.982 22 G CA -0.386 44.012 45.100 -1.170 0.000 0.641 22 G HN 0.374 nan 8.290 nan 0.000 0.527 23 Y N 1.961 122.133 120.300 -0.213 0.000 2.724 23 Y HA 0.320 4.870 4.550 -0.000 0.000 0.354 23 Y C 2.157 177.958 175.900 -0.165 0.000 1.270 23 Y CA -0.799 57.220 58.100 -0.134 0.000 1.902 23 Y CB -0.161 38.305 38.460 0.010 0.000 1.981 23 Y HN 0.167 nan 8.280 nan 0.000 0.428 24 I N -0.054 120.460 120.570 -0.093 0.000 2.127 24 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 24 I C 1.790 177.874 176.117 -0.055 0.000 1.075 24 I CA 1.317 62.578 61.300 -0.066 0.000 1.334 24 I CB -0.682 37.277 38.000 -0.068 0.000 1.040 24 I HN 0.476 nan 8.210 nan 0.000 0.405 25 D N 0.822 121.177 120.400 -0.075 0.000 2.123 25 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 25 D C 2.054 178.262 176.300 -0.155 0.000 0.992 25 D CA 1.327 55.273 54.000 -0.088 0.000 0.833 25 D CB -0.050 40.701 40.800 -0.080 0.000 0.954 25 D HN 0.376 nan 8.370 nan 0.000 0.455 26 E N 0.621 120.661 120.200 -0.267 0.000 2.023 26 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 26 E C 2.239 178.607 176.600 -0.386 0.000 1.003 26 E CA 1.298 57.372 56.400 -0.544 0.000 0.809 26 E CB -0.763 28.179 29.700 -1.263 0.000 0.755 26 E HN 0.313 nan 8.360 nan 0.000 0.449 27 G N 0.175 108.863 108.800 -0.186 0.000 2.422 27 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 27 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 27 G C 1.717 176.623 174.900 0.011 0.000 1.146 27 G CA 0.905 46.054 45.100 0.083 0.000 0.769 27 G HN 0.182 nan 8.290 nan 0.000 0.547 28 V N 0.681 120.578 119.914 -0.028 0.000 2.427 28 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 28 V C 2.658 178.695 176.094 -0.096 0.000 1.051 28 V CA 2.145 64.421 62.300 -0.040 0.000 1.048 28 V CB -0.289 31.521 31.823 -0.021 0.000 0.666 28 V HN 0.456 nan 8.190 nan 0.000 0.456 29 K N 0.170 120.507 120.400 -0.105 0.000 2.032 29 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 29 K C 2.136 178.661 176.600 -0.126 0.000 1.048 29 K CA 1.741 57.959 56.287 -0.115 0.000 0.927 29 K CB -0.147 32.282 32.500 -0.119 0.000 0.712 29 K HN 0.293 nan 8.250 nan 0.000 0.441 30 I N 1.293 121.800 120.570 -0.106 0.000 2.163 30 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 30 I C 2.447 178.452 176.117 -0.186 0.000 1.085 30 I CA 1.077 62.315 61.300 -0.103 0.000 1.347 30 I CB -1.071 36.911 38.000 -0.030 0.000 1.044 30 I HN 0.054 nan 8.210 nan 0.000 0.408 31 V N 1.221 121.010 119.914 -0.209 0.000 2.332 31 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 31 V C 2.591 178.440 176.094 -0.409 0.000 1.055 31 V CA 1.491 63.602 62.300 -0.314 0.000 1.038 31 V CB -0.547 31.161 31.823 -0.192 0.000 0.651 31 V HN 0.358 nan 8.190 nan 0.000 0.450 32 L N -0.484 120.524 121.223 -0.358 0.000 2.275 32 L HA -0.141 4.198 4.340 -0.000 0.000 0.215 32 L C 2.483 179.167 176.870 -0.310 0.000 1.119 32 L CA 1.222 55.813 54.840 -0.415 0.000 0.790 32 L CB -0.588 41.291 42.059 -0.300 0.000 0.919 32 L HN 0.446 nan 8.230 nan 0.000 0.443 33 E N 0.338 120.393 120.200 -0.242 0.000 2.028 33 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 33 E C 2.262 178.734 176.600 -0.213 0.000 0.988 33 E CA 0.955 57.246 56.400 -0.181 0.000 0.799 33 E CB 0.045 29.663 29.700 -0.136 0.000 0.755 33 E HN 0.301 nan 8.360 nan 0.000 0.447 34 I N 1.432 121.836 120.570 -0.278 0.000 2.208 34 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 34 I C 2.328 178.195 176.117 -0.417 0.000 1.097 34 I CA 1.492 62.607 61.300 -0.309 0.000 1.363 34 I CB -1.507 36.263 38.000 -0.384 0.000 1.051 34 I HN 0.115 nan 8.210 nan 0.000 0.413 35 T N 1.150 115.341 114.554 -0.606 0.000 2.849 35 T HA -0.141 4.209 4.350 -0.000 0.000 0.270 35 T C 1.849 176.420 174.700 -0.214 0.000 1.066 35 T CA 1.101 62.832 62.100 -0.615 0.000 1.130 35 T CB 0.013 68.479 68.868 -0.669 0.000 0.864 35 T HN 0.241 nan 8.240 nan 0.000 0.481 36 K N 1.143 121.439 120.400 -0.172 0.000 2.211 36 K HA 0.122 4.442 4.320 -0.000 0.000 0.201 36 K C 2.636 179.213 176.600 -0.039 0.000 1.052 36 K CA 1.007 57.250 56.287 -0.073 0.000 0.973 36 K CB -0.240 32.217 32.500 -0.073 0.000 0.766 36 K HN 0.498 nan 8.250 nan 0.000 0.466 37 S N 0.143 115.810 115.700 -0.055 0.000 2.486 37 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 37 S C 1.277 175.889 174.600 0.020 0.000 1.011 37 S CA -0.051 58.137 58.200 -0.019 0.000 0.921 37 S CB -0.044 63.138 63.200 -0.031 0.000 0.785 37 S HN 0.215 nan 8.310 nan 0.000 0.517 38 S N 1.229 116.957 115.700 0.047 0.000 2.806 38 S HA 0.729 5.198 4.470 -0.000 0.000 0.315 38 S C -0.221 174.511 174.600 0.220 0.000 1.127 38 S CA -0.262 58.017 58.200 0.132 0.000 0.918 38 S CB 1.091 64.402 63.200 0.184 0.000 1.240 38 S HN 0.512 nan 8.310 nan 0.000 0.552 39 T N -1.953 112.727 114.554 0.211 0.000 2.945 39 T HA 0.513 4.863 4.350 -0.000 0.000 0.286 39 T C 0.815 175.481 174.700 -0.056 0.000 1.025 39 T CA -0.666 61.518 62.100 0.139 0.000 1.039 39 T CB 1.540 70.440 68.868 0.055 0.000 1.068 39 T HN 0.726 nan 8.240 nan 0.000 0.497 40 K N 1.898 122.153 120.400 -0.241 0.000 2.015 40 K HA -0.185 4.135 4.320 -0.000 0.000 0.220 40 K C 1.806 178.124 176.600 -0.469 0.000 1.055 40 K CA 2.384 58.283 56.287 -0.647 0.000 0.951 40 K CB -1.051 31.283 32.500 -0.276 0.000 0.725 40 K HN 0.790 nan 8.250 nan 0.000 0.449 41 S N -0.460 115.135 115.700 -0.176 0.000 3.237 41 S HA -0.001 4.469 4.470 -0.000 0.000 0.255 41 S C 0.777 175.381 174.600 0.007 0.000 1.127 41 S CA 0.816 58.983 58.200 -0.055 0.000 1.254 41 S CB -0.168 63.023 63.200 -0.016 0.000 1.022 41 S HN 0.569 nan 8.310 nan 0.000 0.477 42 E N 0.651 120.853 120.200 0.005 0.000 2.629 42 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 42 E C 0.754 177.600 176.600 0.410 0.000 0.977 42 E CA 0.028 56.534 56.400 0.176 0.000 1.663 42 E CB -0.326 29.471 29.700 0.162 0.000 2.258 42 E HN 0.651 nan 8.360 nan 0.000 1.079 43 Y N -1.209 119.261 120.300 0.282 0.000 2.500 43 Y HA 0.526 5.076 4.550 -0.000 0.000 0.246 43 Y C 1.358 177.328 175.900 0.118 0.000 1.146 43 Y CA 0.003 58.218 58.100 0.191 0.000 1.230 43 Y CB -0.449 38.033 38.460 0.037 0.000 1.214 43 Y HN -0.022 nan 8.280 nan 0.000 0.526 44 N N 1.968 120.668 118.700 0.000 0.000 2.149 44 N HA -0.215 4.525 4.740 -0.000 0.000 0.188 44 N C 1.771 177.448 175.510 0.278 0.000 1.019 44 N CA 2.509 55.704 53.050 0.242 0.000 0.857 44 N CB -0.459 38.079 38.487 0.085 0.000 0.997 44 N HN 0.705 nan 8.380 nan 0.000 0.426 45 W N -0.111 121.330 121.300 0.236 0.000 2.364 45 W HA -0.181 4.479 4.660 -0.000 0.000 0.281 45 W C 1.494 178.110 176.519 0.161 0.000 1.219 45 W CA 0.017 57.457 57.345 0.158 0.000 1.220 45 W CB -1.471 28.064 29.460 0.125 0.000 1.127 45 W HN 0.049 nan 8.180 nan 0.000 0.556 46 F N 2.155 121.372 119.950 -1.221 0.000 2.091 46 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 46 F C 2.327 177.748 175.800 -0.630 0.000 1.103 46 F CA 2.373 59.657 58.000 -1.192 0.000 1.228 46 F CB -0.852 37.615 39.000 -0.888 0.000 0.984 46 F HN -0.172 nan 8.300 nan 0.000 0.477 47 I N 0.046 120.169 120.570 -0.745 0.000 2.286 47 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 47 I C 2.343 178.147 176.117 -0.522 0.000 1.115 47 I CA 1.354 62.115 61.300 -0.899 0.000 1.392 47 I CB -0.877 36.350 38.000 -1.288 0.000 1.065 47 I HN 0.331 nan 8.210 nan 0.000 0.418 48 c N 0.373 118.788 118.600 -0.309 0.000 2.429 48 c HA -0.135 4.435 4.570 -0.000 0.000 0.277 48 c C 2.688 176.679 174.090 -0.166 0.000 1.262 48 c CA 1.126 57.362 56.329 -0.155 0.000 1.733 48 c CB -1.671 40.829 42.510 -0.018 0.000 2.010 48 c HN 0.624 nan 8.230 nan 0.000 0.483 49 N N 1.042 119.631 118.700 -0.185 0.000 2.084 49 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 49 N C 1.737 177.076 175.510 -0.285 0.000 1.030 49 N CA 1.444 54.409 53.050 -0.142 0.000 0.849 49 N CB -0.305 38.175 38.487 -0.012 0.000 1.012 49 N HN 0.434 nan 8.380 nan 0.000 0.423 50 L N 1.748 122.643 121.223 -0.548 0.000 1.989 50 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 50 L C 2.339 179.037 176.870 -0.288 0.000 1.071 50 L CA 1.366 55.913 54.840 -0.488 0.000 0.749 50 L CB -0.780 40.872 42.059 -0.678 0.000 0.890 50 L HN 0.190 nan 8.230 nan 0.000 0.431 51 L N -0.466 120.590 121.223 -0.278 0.000 2.187 51 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 51 L C 2.488 179.273 176.870 -0.141 0.000 1.100 51 L CA 1.289 56.011 54.840 -0.197 0.000 0.765 51 L CB -0.688 41.264 42.059 -0.179 0.000 0.904 51 L HN 0.395 nan 8.230 nan 0.000 0.437 52 E N 0.444 120.569 120.200 -0.124 0.000 2.153 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 52 E C 1.921 178.477 176.600 -0.073 0.000 0.988 52 E CA 1.565 57.916 56.400 -0.080 0.000 0.811 52 E CB 0.126 29.791 29.700 -0.058 0.000 0.746 52 E HN 0.493 nan 8.360 nan 0.000 0.466 53 S N -1.320 114.330 115.700 -0.084 0.000 2.728 53 S HA 0.208 4.678 4.470 -0.000 0.000 0.257 53 S C 0.666 175.229 174.600 -0.063 0.000 1.060 53 S CA -0.562 57.600 58.200 -0.063 0.000 1.126 53 S CB -0.285 62.889 63.200 -0.043 0.000 1.099 53 S HN 0.235 nan 8.310 nan 0.000 0.617 54 I N 3.627 124.146 120.570 -0.084 0.000 2.683 54 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 54 I C 0.070 176.140 176.117 -0.078 0.000 1.175 54 I CA 0.088 61.356 61.300 -0.053 0.000 1.429 54 I CB 0.461 38.420 38.000 -0.068 0.000 1.371 54 I HN 0.225 nan 8.210 nan 0.000 0.569 55 D N 6.203 126.571 120.400 -0.052 0.000 2.488 55 D HA -0.083 4.557 4.640 -0.000 0.000 0.238 55 D C 0.917 177.068 176.300 -0.247 0.000 1.138 55 D CA 0.009 53.910 54.000 -0.166 0.000 0.873 55 D CB 1.069 41.708 40.800 -0.268 0.000 1.183 55 D HN 0.700 nan 8.370 nan 0.000 0.458 56 c N 3.983 122.438 118.600 -0.241 0.000 2.409 56 c HA -0.090 4.479 4.570 -0.000 0.000 0.288 56 c C 2.424 176.346 174.090 -0.280 0.000 1.395 56 c CA 0.237 56.403 56.329 -0.272 0.000 1.792 56 c CB -0.898 41.507 42.510 -0.175 0.000 1.847 56 c HN 0.642 nan 8.230 nan 0.000 0.534 57 R N -0.793 119.484 120.500 -0.371 0.000 2.189 57 R HA -0.093 4.247 4.340 -0.000 0.000 0.223 57 R C 1.275 177.397 176.300 -0.296 0.000 1.092 57 R CA 1.390 57.247 56.100 -0.405 0.000 0.989 57 R CB -0.126 29.761 30.300 -0.687 0.000 0.876 57 R HN 0.613 nan 8.270 nan 0.000 0.457 58 Y N -1.490 118.760 120.300 -0.082 0.000 2.526 58 Y HA 0.191 4.740 4.550 -0.000 0.000 0.265 58 Y C 1.938 177.763 175.900 -0.126 0.000 1.092 58 Y CA -0.724 57.335 58.100 -0.068 0.000 1.277 58 Y CB -0.558 37.874 38.460 -0.046 0.000 1.228 58 Y HN -0.135 nan 8.280 nan 0.000 0.507 59 M N -0.009 119.509 119.600 -0.137 0.000 2.147 59 M HA -0.338 4.142 4.480 -0.000 0.000 0.253 59 M C 1.408 177.544 176.300 -0.274 0.000 1.075 59 M CA 2.433 57.544 55.300 -0.315 0.000 1.085 59 M CB -0.490 31.742 32.600 -0.614 0.000 1.305 59 M HN 0.294 nan 8.290 nan 0.000 0.409 60 F N -0.291 119.669 119.950 0.017 0.000 2.234 60 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 60 F C 2.503 178.338 175.800 0.058 0.000 1.087 60 F CA 1.041 59.062 58.000 0.036 0.000 1.340 60 F CB -0.427 38.657 39.000 0.140 0.000 1.031 60 F HN 0.298 nan 8.300 nan 0.000 0.500 61 Q N 0.121 120.053 119.800 0.219 0.000 2.084 61 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 61 Q C 2.395 178.463 176.000 0.114 0.000 0.978 61 Q CA 1.561 57.464 55.803 0.167 0.000 0.844 61 Q CB -0.382 28.445 28.738 0.147 0.000 0.898 61 Q HN 0.294 nan 8.270 nan 0.000 0.426 62 V N 1.104 121.061 119.914 0.071 0.000 2.270 62 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 62 V C 2.198 178.314 176.094 0.037 0.000 1.043 62 V CA 1.547 63.873 62.300 0.043 0.000 1.014 62 V CB -0.532 31.293 31.823 0.003 0.000 0.645 62 V HN 0.352 nan 8.190 nan 0.000 0.447 63 L N -0.145 121.047 121.223 -0.051 0.000 2.079 63 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 63 L C 2.369 179.249 176.870 0.017 0.000 1.081 63 L CA 1.571 56.314 54.840 -0.161 0.000 0.752 63 L CB -0.763 40.898 42.059 -0.663 0.000 0.896 63 L HN 0.356 nan 8.230 nan 0.000 0.433 64 D N 0.059 120.551 120.400 0.153 0.000 2.178 64 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 64 D C 2.191 178.606 176.300 0.191 0.000 0.980 64 D CA 1.232 55.392 54.000 0.267 0.000 0.842 64 D CB 0.089 41.038 40.800 0.248 0.000 0.948 64 D HN 0.316 nan 8.370 nan 0.000 0.472 65 K N -0.255 120.242 120.400 0.162 0.000 2.128 65 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 65 K C 1.928 178.672 176.600 0.239 0.000 1.050 65 K CA 0.554 56.939 56.287 0.163 0.000 0.966 65 K CB 0.497 33.066 32.500 0.115 0.000 0.759 65 K HN 0.227 nan 8.250 nan 0.000 0.454 66 I N -4.178 116.552 120.570 0.267 0.000 4.240 66 I HA 0.320 4.490 4.170 -0.000 0.000 0.331 66 I C 1.540 177.992 176.117 0.558 0.000 1.381 66 I CA -0.132 61.433 61.300 0.441 0.000 1.136 66 I CB 0.481 38.703 38.000 0.370 0.000 1.137 66 I HN -0.064 nan 8.210 nan 0.000 0.411 67 G N 2.381 111.392 108.800 0.350 0.000 2.469 67 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 67 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 67 G C 1.713 176.834 174.900 0.369 0.000 1.150 67 G CA 1.506 46.800 45.100 0.323 0.000 0.763 67 G HN 0.596 nan 8.290 nan 0.000 0.561 68 S N -0.363 115.481 115.700 0.241 0.000 2.465 68 S HA -0.112 4.358 4.470 -0.000 0.000 0.241 68 S C 1.939 176.518 174.600 -0.035 0.000 1.000 68 S CA 1.110 59.348 58.200 0.064 0.000 0.964 68 S CB -0.559 62.596 63.200 -0.074 0.000 0.763 68 S HN 0.478 nan 8.310 nan 0.000 0.512 69 Y N 0.688 121.034 120.300 0.078 0.000 2.546 69 Y HA 0.413 4.963 4.550 0.000 0.000 0.287 69 Y C 0.379 176.095 175.900 -0.306 0.000 1.158 69 Y CA -0.407 57.604 58.100 -0.148 0.000 1.307 69 Y CB -0.118 38.136 38.460 -0.343 0.000 1.036 69 Y HN 0.230 nan 8.280 nan 0.000 0.532 70 F N -0.875 119.218 119.950 0.239 0.000 2.598 70 F HA 0.360 4.887 4.527 -0.000 0.000 0.327 70 F C -0.212 175.636 175.800 0.079 0.000 1.057 70 F CA -1.506 56.585 58.000 0.152 0.000 0.957 70 F CB 0.965 40.054 39.000 0.148 0.000 1.278 70 F HN -0.289 nan 8.300 nan 0.000 0.484 71 D N 2.367 122.919 120.400 0.254 0.000 2.485 71 D HA 0.260 4.900 4.640 -0.000 0.000 0.221 71 D C 1.090 177.476 176.300 0.144 0.000 1.112 71 D CA 0.128 54.216 54.000 0.147 0.000 0.911 71 D CB 1.215 42.070 40.800 0.091 0.000 1.019 71 D HN 0.448 nan 8.370 nan 0.000 0.516 72 L N 1.452 122.755 121.223 0.133 0.000 2.191 72 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 72 L C 2.174 179.085 176.870 0.068 0.000 1.103 72 L CA 0.982 55.876 54.840 0.090 0.000 0.769 72 L CB -0.076 42.035 42.059 0.086 0.000 0.908 72 L HN 0.355 nan 8.230 nan 0.000 0.438 73 D N 0.098 120.539 120.400 0.068 0.000 2.309 73 D HA -0.229 4.410 4.640 -0.000 0.000 0.212 73 D C 1.567 177.898 176.300 0.051 0.000 0.968 73 D CA 0.997 55.029 54.000 0.053 0.000 0.882 73 D CB -0.111 40.718 40.800 0.047 0.000 0.918 73 D HN 0.338 nan 8.370 nan 0.000 0.503 74 K N -0.408 120.029 120.400 0.062 0.000 2.418 74 K HA 0.084 4.403 4.320 -0.000 0.000 0.195 74 K C 0.475 177.112 176.600 0.060 0.000 1.035 74 K CA -0.124 56.201 56.287 0.063 0.000 1.003 74 K CB 0.334 32.881 32.500 0.079 0.000 0.793 74 K HN 0.145 nan 8.250 nan 0.000 0.494 75 c N 2.070 120.701 118.600 0.050 0.000 2.593 75 c HA 0.136 4.706 4.570 -0.000 0.000 0.409 75 c C 1.497 175.604 174.090 0.029 0.000 1.304 75 c CA -0.625 55.724 56.329 0.035 0.000 2.007 75 c CB 0.809 43.325 42.510 0.010 0.000 2.614 75 c HN 0.424 nan 8.230 nan 0.000 0.585 76 Q N 1.511 121.327 119.800 0.026 0.000 2.319 76 Q HA 0.018 4.358 4.340 -0.000 0.000 0.209 76 Q C 0.897 176.905 176.000 0.013 0.000 0.884 76 Q CA 0.435 56.251 55.803 0.021 0.000 0.938 76 Q CB -0.180 28.571 28.738 0.023 0.000 1.098 76 Q HN 0.949 nan 8.270 nan 0.000 0.517 77 N N -0.329 118.375 118.700 0.006 0.000 2.380 77 N HA 0.160 4.899 4.740 -0.000 0.000 0.255 77 N C 0.865 176.371 175.510 -0.007 0.000 1.158 77 N CA -0.114 52.934 53.050 -0.004 0.000 0.878 77 N CB 0.145 38.623 38.487 -0.014 0.000 1.138 77 N HN 0.005 nan 8.380 nan 0.000 0.509 78 L N 0.272 121.497 121.223 0.004 0.000 2.633 78 L HA -0.072 4.268 4.340 -0.000 0.000 0.235 78 L C 2.508 179.389 176.870 0.018 0.000 1.163 78 L CA 0.782 55.629 54.840 0.012 0.000 0.859 78 L CB -0.312 41.763 42.059 0.026 0.000 0.973 78 L HN 0.396 nan 8.230 nan 0.000 0.451 79 K N 0.170 120.577 120.400 0.012 0.000 2.283 79 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 79 K C 2.041 178.646 176.600 0.009 0.000 1.048 79 K CA 1.092 57.387 56.287 0.014 0.000 0.948 79 K CB 0.182 32.688 32.500 0.009 0.000 0.742 79 K HN 0.197 nan 8.250 nan 0.000 0.458 80 S N 0.404 116.100 115.700 -0.007 0.000 2.399 80 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 80 S C 1.853 176.438 174.600 -0.025 0.000 1.022 80 S CA 1.203 59.386 58.200 -0.028 0.000 0.983 80 S CB -0.052 63.116 63.200 -0.054 0.000 0.803 80 S HN 0.118 nan 8.310 nan 0.000 0.480 81 V N 1.386 121.305 119.914 0.008 0.000 2.379 81 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 81 V C 2.289 178.474 176.094 0.151 0.000 1.044 81 V CA 1.192 63.533 62.300 0.069 0.000 1.036 81 V CB -0.650 31.241 31.823 0.115 0.000 0.664 81 V HN 0.349 nan 8.190 nan 0.000 0.453 82 V N -0.368 119.609 119.914 0.104 0.000 2.407 82 V HA -0.187 3.932 4.120 -0.000 0.000 0.248 82 V C 2.590 178.739 176.094 0.092 0.000 1.055 82 V CA 1.628 63.989 62.300 0.102 0.000 1.049 82 V CB -0.658 31.201 31.823 0.061 0.000 0.662 82 V HN 0.514 nan 8.190 nan 0.000 0.455 83 E N -0.296 119.936 120.200 0.054 0.000 2.085 83 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 83 E C 2.272 178.898 176.600 0.044 0.000 0.994 83 E CA 1.797 58.217 56.400 0.032 0.000 0.801 83 E CB -0.575 29.126 29.700 0.002 0.000 0.743 83 E HN 0.627 nan 8.360 nan 0.000 0.453 84 c N 0.181 118.809 118.600 0.045 0.000 2.432 84 c HA -0.007 4.563 4.570 -0.000 0.000 0.280 84 c C 2.621 176.870 174.090 0.265 0.000 1.353 84 c CA 0.641 56.994 56.329 0.041 0.000 1.766 84 c CB -1.210 41.156 42.510 -0.240 0.000 1.924 84 c HN 0.549 nan 8.230 nan 0.000 0.509 85 G N 0.331 109.329 108.800 0.331 0.000 2.402 85 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 85 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 85 G C 1.665 176.642 174.900 0.129 0.000 1.162 85 G CA 1.279 46.531 45.100 0.253 0.000 0.777 85 G HN 0.384 nan 8.290 nan 0.000 0.539 86 V N 1.210 121.179 119.914 0.092 0.000 2.307 86 V HA -0.104 4.015 4.120 -0.000 0.000 0.245 86 V C 2.784 178.906 176.094 0.046 0.000 1.045 86 V CA 1.373 63.705 62.300 0.053 0.000 1.024 86 V CB -0.378 31.467 31.823 0.037 0.000 0.651 86 V HN 0.376 nan 8.190 nan 0.000 0.449 87 I N 0.744 121.341 120.570 0.046 0.000 2.226 87 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 87 I C 1.829 177.969 176.117 0.038 0.000 1.100 87 I CA 1.594 62.909 61.300 0.026 0.000 1.374 87 I CB -0.477 37.525 38.000 0.004 0.000 1.057 87 I HN 0.348 nan 8.210 nan 0.000 0.413 88 N N 1.062 119.810 118.700 0.079 0.000 2.461 88 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 88 N C 0.376 175.926 175.510 0.067 0.000 1.134 88 N CA 0.218 53.323 53.050 0.093 0.000 0.878 88 N CB -0.580 38.028 38.487 0.201 0.000 0.972 88 N HN 0.217 nan 8.380 nan 0.000 0.456 89 N N -0.087 118.644 118.700 0.052 0.000 2.708 89 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 89 N C -1.241 174.281 175.510 0.019 0.000 1.017 89 N CA 0.961 54.029 53.050 0.030 0.000 0.742 89 N CB -0.955 37.542 38.487 0.018 0.000 0.943 89 N HN 0.164 nan 8.380 nan 0.000 0.539 90 T N -0.097 114.471 114.554 0.024 0.000 2.886 90 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 90 T C -1.234 173.423 174.700 -0.071 0.000 1.012 90 T CA -0.798 61.287 62.100 -0.025 0.000 0.982 90 T CB 0.750 69.598 68.868 -0.033 0.000 1.018 90 T HN 0.240 nan 8.240 nan 0.000 0.451 91 L N 5.385 126.554 121.223 -0.090 0.000 2.309 91 L HA 0.815 5.155 4.340 -0.000 0.000 0.282 91 L C -0.468 176.297 176.870 -0.175 0.000 1.036 91 L CA -0.075 54.701 54.840 -0.107 0.000 0.806 91 L CB 1.225 43.245 42.059 -0.065 0.000 1.220 91 L HN 0.954 nan 8.230 nan 0.000 0.429 92 N N 0.503 119.067 118.700 -0.225 0.000 3.039 92 N HA 0.233 4.973 4.740 -0.000 0.000 0.257 92 N C -0.031 175.335 175.510 -0.239 0.000 1.497 92 N CA -0.221 52.663 53.050 -0.276 0.000 0.861 92 N CB 0.322 38.541 38.487 -0.448 0.000 1.479 92 N HN 0.579 nan 8.380 nan 0.000 0.547 93 E N -1.089 118.936 120.200 -0.291 0.000 2.160 93 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 93 E C 0.516 177.011 176.600 -0.175 0.000 0.991 93 E CA 1.303 57.559 56.400 -0.239 0.000 0.810 93 E CB -0.481 29.055 29.700 -0.274 0.000 0.742 93 E HN 0.558 nan 8.360 nan 0.000 0.466 94 H N 0.769 119.814 119.070 -0.040 0.000 2.326 94 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 94 H C 2.479 177.843 175.328 0.060 0.000 1.081 94 H CA 1.554 57.633 56.048 0.052 0.000 1.334 94 H CB -0.432 29.435 29.762 0.175 0.000 1.385 94 H HN 0.103 nan 8.280 nan 0.000 0.504 95 V N 2.105 122.086 119.914 0.112 0.000 2.287 95 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 95 V C 2.207 178.332 176.094 0.052 0.000 1.053 95 V CA 1.835 64.191 62.300 0.093 0.000 1.027 95 V CB -0.381 31.453 31.823 0.020 0.000 0.646 95 V HN 0.434 nan 8.190 nan 0.000 0.447 96 N N 0.399 119.103 118.700 0.007 0.000 2.084 96 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 96 N C 1.838 177.362 175.510 0.024 0.000 1.030 96 N CA 1.431 54.483 53.050 0.004 0.000 0.849 96 N CB -0.343 38.131 38.487 -0.022 0.000 1.012 96 N HN 0.519 nan 8.380 nan 0.000 0.423 97 K N 0.883 121.305 120.400 0.036 0.000 2.103 97 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 97 K C 2.086 178.723 176.600 0.061 0.000 1.048 97 K CA 1.255 57.573 56.287 0.051 0.000 0.930 97 K CB -0.143 32.402 32.500 0.075 0.000 0.716 97 K HN 0.140 nan 8.250 nan 0.000 0.444 98 A N 1.372 124.239 122.820 0.078 0.000 1.902 98 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 98 A C 2.122 179.736 177.584 0.051 0.000 1.181 98 A CA 1.225 53.305 52.037 0.072 0.000 0.623 98 A CB -0.582 18.473 19.000 0.092 0.000 0.818 98 A HN 0.154 nan 8.150 nan 0.000 0.443 99 L N -0.479 120.771 121.223 0.045 0.000 2.017 99 L HA -0.200 4.139 4.340 -0.000 0.000 0.208 99 L C 2.192 179.077 176.870 0.026 0.000 1.073 99 L CA 1.567 56.426 54.840 0.032 0.000 0.745 99 L CB -0.658 41.416 42.059 0.025 0.000 0.894 99 L HN 0.322 nan 8.230 nan 0.000 0.432 100 D N 0.179 120.595 120.400 0.026 0.000 2.123 100 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 100 D C 2.232 178.547 176.300 0.024 0.000 0.992 100 D CA 1.382 55.395 54.000 0.022 0.000 0.833 100 D CB -0.142 40.671 40.800 0.020 0.000 0.954 100 D HN 0.335 nan 8.370 nan 0.000 0.455 101 I N 0.497 121.086 120.570 0.031 0.000 2.315 101 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 101 I C 2.402 178.535 176.117 0.027 0.000 1.117 101 I CA 0.529 61.847 61.300 0.031 0.000 1.404 101 I CB -0.091 37.933 38.000 0.039 0.000 1.071 101 I HN -0.029 nan 8.210 nan 0.000 0.419 102 L N -0.137 121.102 121.223 0.027 0.000 2.046 102 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 102 L C 2.594 179.476 176.870 0.019 0.000 1.077 102 L CA 1.064 55.918 54.840 0.023 0.000 0.747 102 L CB -0.611 41.462 42.059 0.023 0.000 0.896 102 L HN 0.098 nan 8.230 nan 0.000 0.432 103 V N 0.231 120.155 119.914 0.018 0.000 2.295 103 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 103 V C 2.275 178.378 176.094 0.014 0.000 1.049 103 V CA 1.831 64.140 62.300 0.015 0.000 1.024 103 V CB -0.362 31.469 31.823 0.013 0.000 0.648 103 V HN 0.342 nan 8.190 nan 0.000 0.447 104 I N -0.413 120.167 120.570 0.016 0.000 2.493 104 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 104 I C 2.414 178.541 176.117 0.016 0.000 1.160 104 I CA 1.340 62.649 61.300 0.016 0.000 1.445 104 I CB -0.307 37.703 38.000 0.018 0.000 1.086 104 I HN 0.393 nan 8.210 nan 0.000 0.433 105 Q N 0.421 120.232 119.800 0.018 0.000 2.425 105 Q HA 0.097 4.437 4.340 -0.000 0.000 0.204 105 Q C 1.367 177.376 176.000 0.014 0.000 0.933 105 Q CA 0.541 56.354 55.803 0.017 0.000 0.939 105 Q CB 0.454 29.204 28.738 0.019 0.000 1.044 105 Q HN 0.612 nan 8.270 nan 0.000 0.513 106 G N 1.981 110.789 108.800 0.013 0.000 2.176 106 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 106 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 106 G C -0.098 174.809 174.900 0.011 0.000 1.024 106 G CA 0.112 45.219 45.100 0.011 0.000 0.755 106 G HN 0.233 nan 8.290 nan 0.000 0.507 107 K N 0.136 120.543 120.400 0.012 0.000 2.502 107 K HA 0.224 4.544 4.320 -0.000 0.000 0.244 107 K C 1.800 178.407 176.600 0.011 0.000 1.249 107 K CA -0.214 56.080 56.287 0.012 0.000 1.193 107 K CB 0.205 32.713 32.500 0.013 0.000 1.674 107 K HN 0.432 nan 8.250 nan 0.000 0.302 108 R N 1.714 122.220 120.500 0.009 0.000 2.105 108 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 108 R C 1.446 177.751 176.300 0.008 0.000 1.135 108 R CA 2.259 58.364 56.100 0.008 0.000 0.967 108 R CB 0.048 30.353 30.300 0.007 0.000 0.861 108 R HN 0.514 nan 8.270 nan 0.000 0.442 109 D N 0.598 121.003 120.400 0.007 0.000 2.104 109 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 109 D C 1.236 177.540 176.300 0.007 0.000 0.994 109 D CA 1.257 55.261 54.000 0.007 0.000 0.830 109 D CB -0.312 40.492 40.800 0.006 0.000 0.959 109 D HN 0.134 nan 8.370 nan 0.000 0.452 110 K N 0.587 120.992 120.400 0.008 0.000 2.026 110 K HA 0.011 4.330 4.320 -0.000 0.000 0.208 110 K C 2.618 179.224 176.600 0.010 0.000 1.048 110 K CA 0.377 56.669 56.287 0.009 0.000 0.929 110 K CB -0.710 31.797 32.500 0.011 0.000 0.713 110 K HN 0.323 nan 8.250 nan 0.000 0.439 111 L N 1.209 122.439 121.223 0.011 0.000 2.079 111 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 111 L C 2.342 179.218 176.870 0.010 0.000 1.081 111 L CA 1.326 56.173 54.840 0.012 0.000 0.752 111 L CB -0.393 41.673 42.059 0.011 0.000 0.896 111 L HN 0.263 nan 8.230 nan 0.000 0.433 112 E N -0.019 120.186 120.200 0.008 0.000 2.106 112 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 112 E C 2.046 178.650 176.600 0.006 0.000 0.984 112 E CA 0.995 57.399 56.400 0.007 0.000 0.806 112 E CB -0.028 29.675 29.700 0.006 0.000 0.750 112 E HN 0.550 nan 8.360 nan 0.000 0.458 113 E N 0.732 120.936 120.200 0.006 0.000 2.058 113 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 113 E C 2.132 178.736 176.600 0.007 0.000 0.997 113 E CA 0.850 57.254 56.400 0.005 0.000 0.801 113 E CB -0.006 29.697 29.700 0.005 0.000 0.746 113 E HN 0.174 nan 8.360 nan 0.000 0.450 114 I N 0.883 121.458 120.570 0.009 0.000 2.208 114 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 114 I C 2.500 178.623 176.117 0.010 0.000 1.097 114 I CA 1.549 62.855 61.300 0.011 0.000 1.363 114 I CB -1.591 36.419 38.000 0.015 0.000 1.051 114 I HN 0.184 nan 8.210 nan 0.000 0.413 115 G N 0.883 109.688 108.800 0.008 0.000 2.446 115 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 115 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 115 G C 1.877 176.780 174.900 0.006 0.000 1.168 115 G CA 0.466 45.571 45.100 0.007 0.000 0.771 115 G HN 0.345 nan 8.290 nan 0.000 0.551 116 R N 0.191 120.693 120.500 0.005 0.000 2.075 116 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 116 R C 2.473 178.776 176.300 0.004 0.000 1.126 116 R CA 1.213 57.315 56.100 0.004 0.000 0.963 116 R CB -0.425 29.877 30.300 0.003 0.000 0.858 116 R HN 0.548 nan 8.270 nan 0.000 0.435 117 E N 1.772 121.975 120.200 0.004 0.000 2.085 117 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 117 E C 1.948 178.551 176.600 0.005 0.000 0.994 117 E CA 1.606 58.009 56.400 0.004 0.000 0.801 117 E CB -0.123 29.581 29.700 0.005 0.000 0.743 117 E HN 0.509 nan 8.360 nan 0.000 0.453 118 I N -1.014 119.560 120.570 0.006 0.000 3.111 118 I HA 0.053 4.223 4.170 -0.000 0.000 0.272 118 I C 0.929 177.049 176.117 0.004 0.000 1.268 118 I CA 0.104 61.407 61.300 0.006 0.000 1.467 118 I CB -0.149 37.856 38.000 0.008 0.000 1.087 118 I HN -0.031 nan 8.210 nan 0.000 0.467 123 E N 1.754 121.955 120.200 0.003 0.000 2.603 123 E HA 0.148 4.498 4.350 -0.000 0.000 0.224 123 E C 0.145 176.747 176.600 0.004 0.000 0.896 123 E CA 0.226 56.627 56.400 0.003 0.000 1.224 123 E CB 0.553 30.255 29.700 0.003 0.000 1.206 123 E HN 0.394 nan 8.360 nan 0.000 0.576 124 V N 1.239 121.156 119.914 0.005 0.000 2.963 124 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 124 V C 0.773 176.869 176.094 0.003 0.000 1.077 124 V CA -0.336 61.967 62.300 0.006 0.000 1.124 124 V CB 0.829 32.657 31.823 0.008 0.000 0.987 124 V HN 0.265 nan 8.190 nan 0.000 0.487 125 S N 2.774 118.475 115.700 0.001 0.000 2.608 125 S HA 0.520 4.989 4.470 -0.000 0.000 0.261 125 S C 1.349 175.948 174.600 -0.002 0.000 1.314 125 S CA -0.092 58.107 58.200 -0.002 0.000 0.992 125 S CB 1.057 64.254 63.200 -0.004 0.000 0.935 125 S HN 1.705 nan 8.310 nan 0.000 0.564 126 A N 1.523 124.341 122.820 -0.004 0.000 1.933 126 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 126 A C 2.481 180.061 177.584 -0.005 0.000 1.175 126 A CA 1.980 54.015 52.037 -0.004 0.000 0.628 126 A CB -1.780 17.217 19.000 -0.005 0.000 0.814 126 A HN 1.296 nan 8.150 nan 0.000 0.444 127 S N 0.386 116.081 115.700 -0.008 0.000 2.359 127 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 127 S C 1.869 176.463 174.600 -0.009 0.000 1.035 127 S CA 1.602 59.795 58.200 -0.011 0.000 1.018 127 S CB -0.849 62.341 63.200 -0.017 0.000 0.876 127 S HN 0.480 nan 8.310 nan 0.000 0.448 128 I N 1.658 122.224 120.570 -0.007 0.000 2.179 128 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 128 I C 2.508 178.626 176.117 0.001 0.000 1.088 128 I CA 1.199 62.498 61.300 -0.002 0.000 1.357 128 I CB -0.469 37.533 38.000 0.003 0.000 1.051 128 I HN 0.261 nan 8.210 nan 0.000 0.409 129 L N -0.162 121.061 121.223 0.001 0.000 2.042 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 129 L C 2.565 179.436 176.870 0.000 0.000 1.076 129 L CA 1.083 55.924 54.840 0.001 0.000 0.749 129 L CB -0.630 41.429 42.059 0.001 0.000 0.893 129 L HN 0.101 nan 8.230 nan 0.000 0.432 130 V N -0.155 119.758 119.914 -0.002 0.000 2.358 130 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 130 V C 2.727 178.820 176.094 -0.002 0.000 1.047 130 V CA 1.709 64.007 62.300 -0.003 0.000 1.035 130 V CB -0.768 31.052 31.823 -0.005 0.000 0.658 130 V HN 0.475 nan 8.190 nan 0.000 0.452 131 A N 0.224 123.042 122.820 -0.003 0.000 1.865 131 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 131 A C 2.072 179.657 177.584 0.003 0.000 1.191 131 A CA 2.211 54.247 52.037 -0.002 0.000 0.623 131 A CB -0.609 18.389 19.000 -0.004 0.000 0.826 131 A HN 0.443 nan 8.150 nan 0.000 0.444 132 I N 0.221 120.794 120.570 0.005 0.000 2.286 132 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 132 I C 2.868 178.988 176.117 0.006 0.000 1.115 132 I CA 1.247 62.552 61.300 0.008 0.000 1.392 132 I CB -0.588 37.418 38.000 0.009 0.000 1.065 132 I HN 0.318 nan 8.210 nan 0.000 0.418 133 A N 0.494 123.316 122.820 0.004 0.000 1.883 133 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 133 A C 2.171 179.757 177.584 0.003 0.000 1.186 133 A CA 2.398 54.437 52.037 0.003 0.000 0.624 133 A CB -1.163 17.838 19.000 0.002 0.000 0.822 133 A HN 0.562 nan 8.150 nan 0.000 0.444 134 N N -0.226 118.475 118.700 0.002 0.000 2.244 134 N HA -0.013 4.727 4.740 -0.000 0.000 0.183 134 N C 1.892 177.404 175.510 0.004 0.000 1.016 134 N CA 0.795 53.846 53.050 0.002 0.000 0.866 134 N CB -0.192 38.295 38.487 0.000 0.000 0.980 134 N HN 0.522 nan 8.380 nan 0.000 0.430 135 A N 1.207 124.030 122.820 0.005 0.000 1.897 135 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 135 A C 2.134 179.723 177.584 0.007 0.000 1.181 135 A CA 0.782 52.824 52.037 0.007 0.000 0.620 135 A CB -0.572 18.434 19.000 0.010 0.000 0.821 135 A HN 0.138 nan 8.150 nan 0.000 0.443 136 L N -1.110 120.117 121.223 0.007 0.000 2.017 136 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 136 L C 2.782 179.655 176.870 0.005 0.000 1.073 136 L CA 1.777 56.621 54.840 0.006 0.000 0.745 136 L CB -0.411 41.651 42.059 0.006 0.000 0.894 136 L HN 0.403 nan 8.230 nan 0.000 0.432 137 R N 0.075 120.577 120.500 0.004 0.000 2.127 137 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 137 R C 2.338 178.641 176.300 0.004 0.000 1.134 137 R CA 1.244 57.346 56.100 0.004 0.000 0.975 137 R CB -0.038 30.264 30.300 0.003 0.000 0.865 137 R HN 0.283 nan 8.270 nan 0.000 0.447 138 R N -0.308 120.195 120.500 0.005 0.000 2.235 138 R HA -0.045 4.295 4.340 -0.000 0.000 0.213 138 R C 1.584 177.888 176.300 0.006 0.000 1.059 138 R CA 1.226 57.330 56.100 0.005 0.000 0.997 138 R CB 0.284 30.588 30.300 0.006 0.000 0.884 138 R HN 0.219 nan 8.270 nan 0.000 0.462 139 V N -3.973 115.945 119.914 0.006 0.000 3.483 139 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 139 V C 0.938 177.035 176.094 0.005 0.000 1.389 139 V CA 0.341 62.645 62.300 0.006 0.000 1.101 139 V CB 0.374 32.202 31.823 0.007 0.000 0.971 139 V HN 0.342 nan 8.190 nan 0.000 0.434 140 G N 0.687 109.490 108.800 0.005 0.000 2.141 140 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.231 140 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.231 140 G C 0.018 174.920 174.900 0.004 0.000 0.984 140 G CA 0.240 45.342 45.100 0.004 0.000 0.660 140 G HN 0.596 nan 8.290 nan 0.000 0.525 141 D N 0.513 120.916 120.400 0.004 0.000 2.638 141 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 141 D C 1.476 177.777 176.300 0.003 0.000 1.176 141 D CA -0.423 53.580 54.000 0.004 0.000 0.996 141 D CB 0.386 41.188 40.800 0.004 0.000 1.012 141 D HN 0.303 nan 8.370 nan 0.000 0.515 142 E N 0.904 121.106 120.200 0.003 0.000 2.106 142 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 142 E C 1.922 178.523 176.600 0.002 0.000 0.984 142 E CA 0.924 57.325 56.400 0.002 0.000 0.806 142 E CB 0.209 29.910 29.700 0.002 0.000 0.750 142 E HN 0.360 nan 8.360 nan 0.000 0.458 143 R N 0.555 121.056 120.500 0.002 0.000 2.080 143 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 143 R C 1.669 177.970 176.300 0.002 0.000 1.137 143 R CA 1.644 57.745 56.100 0.002 0.000 0.943 143 R CB -0.325 29.977 30.300 0.002 0.000 0.846 143 R HN 0.239 nan 8.270 nan 0.000 0.431 144 D N 0.216 120.617 120.400 0.003 0.000 2.149 144 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 144 D C 1.835 178.137 176.300 0.003 0.000 0.972 144 D CA 1.139 55.141 54.000 0.003 0.000 0.835 144 D CB -0.178 40.624 40.800 0.003 0.000 0.966 144 D HN 0.223 nan 8.370 nan 0.000 0.476 145 A N 0.754 123.576 122.820 0.003 0.000 1.883 145 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 145 A C 2.409 179.994 177.584 0.002 0.000 1.186 145 A CA 2.258 54.296 52.037 0.003 0.000 0.624 145 A CB -1.033 17.968 19.000 0.003 0.000 0.822 145 A HN 0.190 nan 8.150 nan 0.000 0.444 146 T N -0.301 114.254 114.554 0.002 0.000 2.708 146 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 146 T C 2.031 176.731 174.700 0.001 0.000 1.037 146 T CA 1.948 64.049 62.100 0.001 0.000 1.146 146 T CB -0.623 68.245 68.868 0.001 0.000 0.865 146 T HN 0.584 nan 8.240 nan 0.000 0.435 147 T N 2.503 117.058 114.554 0.001 0.000 2.699 147 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 147 T C 1.929 176.630 174.700 0.001 0.000 1.036 147 T CA 1.026 63.127 62.100 0.001 0.000 1.147 147 T CB -0.464 68.405 68.868 0.002 0.000 0.862 147 T HN 0.261 nan 8.240 nan 0.000 0.446 148 L N 0.081 121.305 121.223 0.002 0.000 2.044 148 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 148 L C 2.515 179.385 176.870 0.001 0.000 1.075 148 L CA 1.032 55.873 54.840 0.002 0.000 0.747 148 L CB -0.524 41.536 42.059 0.002 0.000 0.903 148 L HN 0.240 nan 8.230 nan 0.000 0.435 149 L N -0.390 120.834 121.223 0.000 0.000 2.131 149 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 149 L C 2.463 179.333 176.870 -0.000 0.000 1.092 149 L CA 1.220 56.060 54.840 -0.000 0.000 0.759 149 L CB -0.312 41.746 42.059 -0.000 0.000 0.903 149 L HN 0.268 nan 8.230 nan 0.000 0.435 150 I N -0.313 120.257 120.570 -0.000 0.000 2.252 150 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 150 I C 2.591 178.707 176.117 -0.000 0.000 1.102 150 I CA 1.103 62.403 61.300 -0.000 0.000 1.385 150 I CB -0.114 37.886 38.000 0.000 0.000 1.064 150 I HN 0.239 nan 8.210 nan 0.000 0.414 151 E N 1.497 121.697 120.200 0.000 0.000 2.110 151 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 151 E C 2.068 178.668 176.600 -0.000 0.000 0.988 151 E CA 1.634 58.034 56.400 0.000 0.000 0.804 151 E CB -0.133 29.567 29.700 0.001 0.000 0.745 151 E HN 0.409 nan 8.360 nan 0.000 0.458 152 A N 0.077 122.896 122.820 -0.001 0.000 1.930 152 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 152 A C 2.615 180.198 177.584 -0.002 0.000 1.175 152 A CA 1.419 53.455 52.037 -0.001 0.000 0.627 152 A CB -1.286 17.712 19.000 -0.002 0.000 0.815 152 A HN 0.554 nan 8.150 nan 0.000 0.443 153 c N -0.176 118.423 118.600 -0.002 0.000 2.429 153 c HA -0.071 4.499 4.570 -0.000 0.000 0.277 153 c C 2.647 176.736 174.090 -0.002 0.000 1.262 153 c CA 1.676 58.004 56.329 -0.002 0.000 1.733 153 c CB -1.095 41.414 42.510 -0.001 0.000 2.010 153 c HN 0.668 nan 8.230 nan 0.000 0.483 154 K N 0.447 120.847 120.400 -0.001 0.000 2.097 154 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 154 K C 1.942 178.542 176.600 -0.001 0.000 1.049 154 K CA 1.485 57.772 56.287 -0.001 0.000 0.933 154 K CB -0.201 32.298 32.500 -0.001 0.000 0.717 154 K HN 0.509 nan 8.250 nan 0.000 0.442 155 K N -0.860 119.539 120.400 -0.001 0.000 2.555 155 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 155 K C 0.650 177.248 176.600 -0.002 0.000 1.032 155 K CA 0.610 56.896 56.287 -0.002 0.000 1.004 155 K CB 0.319 32.818 32.500 -0.002 0.000 0.804 155 K HN 0.524 nan 8.250 nan 0.000 0.496 156 G N 2.119 110.918 108.800 -0.002 0.000 2.144 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 156 G C -0.322 174.576 174.900 -0.003 0.000 0.988 156 G CA -0.164 44.934 45.100 -0.003 0.000 0.659 156 G HN 0.321 nan 8.290 nan 0.000 0.522 157 E N 1.399 121.597 120.200 -0.003 0.000 2.104 157 E HA 0.480 4.830 4.350 -0.000 0.000 0.278 157 E C 1.770 178.368 176.600 -0.004 0.000 1.127 157 E CA -0.419 55.979 56.400 -0.004 0.000 0.897 157 E CB 0.414 30.111 29.700 -0.004 0.000 1.043 157 E HN 0.151 nan 8.360 nan 0.000 0.410 158 K N 3.510 123.908 120.400 -0.004 0.000 2.000 158 K HA -0.242 4.078 4.320 -0.000 0.000 0.218 158 K C 1.491 178.088 176.600 -0.004 0.000 1.053 158 K CA 1.902 58.186 56.287 -0.004 0.000 0.946 158 K CB -0.354 32.144 32.500 -0.004 0.000 0.723 158 K HN 0.532 nan 8.250 nan 0.000 0.446 159 E N 0.704 120.902 120.200 -0.004 0.000 2.160 159 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 159 E C 1.716 178.314 176.600 -0.003 0.000 0.991 159 E CA 1.429 57.826 56.400 -0.004 0.000 0.810 159 E CB -0.206 29.491 29.700 -0.005 0.000 0.742 159 E HN 0.335 nan 8.360 nan 0.000 0.466 160 A N -0.409 122.409 122.820 -0.003 0.000 1.898 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 160 A C 2.538 180.120 177.584 -0.002 0.000 1.181 160 A CA 1.385 53.420 52.037 -0.003 0.000 0.620 160 A CB -0.934 18.065 19.000 -0.003 0.000 0.819 160 A HN 0.488 nan 8.150 nan 0.000 0.442 161 c N -0.591 118.008 118.600 -0.002 0.000 2.429 161 c HA -0.089 4.481 4.570 -0.000 0.000 0.277 161 c C 2.630 176.719 174.090 -0.002 0.000 1.262 161 c CA 1.306 57.634 56.329 -0.002 0.000 1.733 161 c CB -1.666 40.843 42.510 -0.002 0.000 2.010 161 c HN 0.709 nan 8.230 nan 0.000 0.483 162 N N 1.062 119.760 118.700 -0.002 0.000 2.223 162 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 162 N C 1.731 177.240 175.510 -0.002 0.000 1.016 162 N CA 1.486 54.535 53.050 -0.002 0.000 0.863 162 N CB -0.262 38.224 38.487 -0.002 0.000 0.983 162 N HN 0.543 nan 8.380 nan 0.000 0.429 163 A N 0.006 122.825 122.820 -0.002 0.000 1.897 163 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 163 A C 2.264 179.848 177.584 -0.001 0.000 1.181 163 A CA 0.931 52.967 52.037 -0.001 0.000 0.620 163 A CB -0.645 18.354 19.000 -0.002 0.000 0.821 163 A HN 0.097 nan 8.150 nan 0.000 0.443 164 V N 1.309 121.223 119.914 -0.001 0.000 2.407 164 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 164 V C 2.087 178.181 176.094 -0.001 0.000 1.055 164 V CA 2.019 64.319 62.300 -0.001 0.000 1.049 164 V CB -0.930 30.893 31.823 -0.001 0.000 0.662 164 V HN 0.551 nan 8.190 nan 0.000 0.455 165 N N -0.376 118.323 118.700 -0.001 0.000 2.381 165 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 165 N C 1.870 177.379 175.510 -0.001 0.000 1.025 165 N CA 1.616 54.666 53.050 -0.001 0.000 0.888 165 N CB -0.284 38.202 38.487 -0.001 0.000 0.965 165 N HN 0.439 nan 8.380 nan 0.000 0.438 166 T N 0.617 115.170 114.554 -0.001 0.000 3.113 166 T HA 0.099 4.449 4.350 -0.000 0.000 0.256 166 T C 0.482 175.182 174.700 -0.000 0.000 1.131 166 T CA 0.004 62.104 62.100 -0.001 0.000 1.074 166 T CB -0.080 68.788 68.868 -0.001 0.000 0.944 166 T HN 0.102 nan 8.240 nan 0.000 0.516 167 L N 0.000 121.223 121.223 -0.000 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 167 L CB 0.000 42.059 42.059 0.000 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502