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 1crb_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVDFNGYWKM LSNENFEEYL RALDVNVALR KIANLLKPDK EIVQDGDHMI DATA SEQUENCE IRTLSTFRNY IMDFQVGKEF EEDLTGIDDR KCMTTVSWDG DKLQCVQKGE DATA SEQUENCE KEGRGWTQWI EGDELHLEMR AEGVTCKQVF KKVH 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.907 177.300 -0.654 0.000 1.155 1 P CA 0.000 62.355 63.100 -1.241 0.000 0.800 1 P CB 0.000 30.757 31.700 -1.572 0.000 0.726 2 V N -2.532 117.049 119.914 -0.555 0.000 3.156 2 V HA 0.867 5.097 4.120 0.182 0.000 0.311 2 V C -1.048 174.922 176.094 -0.206 0.000 1.208 2 V CA -0.751 61.381 62.300 -0.280 0.000 1.063 2 V CB 2.280 33.943 31.823 -0.267 0.000 1.098 2 V HN 0.605 nan 8.190 nan 0.000 0.452 3 D N -0.552 119.734 120.400 -0.190 0.000 2.349 3 D HA 0.524 5.273 4.640 0.182 0.000 0.232 3 D C -0.156 176.113 176.300 -0.052 0.000 1.071 3 D CA -0.349 53.623 54.000 -0.046 0.000 0.832 3 D CB 1.119 41.931 40.800 0.020 0.000 1.086 3 D HN 0.413 nan 8.370 nan 0.000 0.504 4 F N 1.281 121.391 119.950 0.267 0.000 2.776 4 F HA 0.196 4.822 4.527 0.164 0.000 0.300 4 F C 1.209 177.253 175.800 0.406 0.000 1.116 4 F CA -0.450 57.719 58.000 0.283 0.000 1.375 4 F CB -0.304 38.758 39.000 0.102 0.000 1.109 4 F HN 0.290 nan 8.300 nan 0.000 0.585 5 N N 1.757 120.705 118.700 0.412 0.000 2.294 5 N HA 0.262 5.111 4.740 0.182 0.000 0.263 5 N C 0.521 176.204 175.510 0.290 0.000 1.281 5 N CA 1.509 54.738 53.050 0.299 0.000 0.846 5 N CB 0.433 39.019 38.487 0.164 0.000 1.061 5 N HN 0.460 nan 8.380 nan 0.000 0.478 6 G N 1.270 110.231 108.800 0.268 0.000 2.369 6 G HA2 0.065 4.134 3.960 0.182 0.000 0.293 6 G HA3 0.065 4.134 3.960 0.182 0.000 0.293 6 G C -2.319 172.647 174.900 0.110 0.000 1.301 6 G CA -0.879 44.249 45.100 0.048 0.000 0.913 6 G HN 0.398 nan 8.290 nan 0.000 0.540 7 Y N 0.061 120.227 120.300 -0.223 0.000 2.341 7 Y HA 0.712 5.367 4.550 0.175 0.000 0.338 7 Y C -1.043 174.726 175.900 -0.217 0.000 0.965 7 Y CA -0.940 57.135 58.100 -0.041 0.000 1.108 7 Y CB 1.345 39.819 38.460 0.024 0.000 1.180 7 Y HN 0.612 nan 8.280 nan 0.000 0.458 8 W N 5.469 126.633 121.300 -0.226 0.000 2.736 8 W HA 0.591 5.281 4.660 0.050 0.000 0.335 8 W C -1.117 175.405 176.519 0.005 0.000 1.059 8 W CA -1.194 56.126 57.345 -0.043 0.000 1.226 8 W CB 1.305 30.731 29.460 -0.057 0.000 1.416 8 W HN 0.424 nan 8.180 nan 0.000 0.505 9 K N 2.056 122.662 120.400 0.344 0.000 2.259 9 K HA 0.751 5.180 4.320 0.182 0.000 0.249 9 K C -0.503 176.166 176.600 0.115 0.000 0.942 9 K CA -0.936 55.488 56.287 0.229 0.000 0.816 9 K CB 2.418 34.999 32.500 0.135 0.000 1.155 9 K HN 0.643 nan 8.250 nan 0.000 0.428 10 M N 4.799 124.292 119.600 -0.178 0.000 2.238 10 M HA 0.046 4.635 4.480 0.182 0.000 0.350 10 M C -0.446 175.606 176.300 -0.413 0.000 1.321 10 M CA -0.019 54.836 55.300 -0.742 0.000 1.097 10 M CB 0.440 32.574 32.600 -0.776 0.000 1.713 10 M HN 0.863 nan 8.290 nan 0.000 0.455 11 L N 2.700 123.658 121.223 -0.442 0.000 2.262 11 L HA 0.210 4.659 4.340 0.182 0.000 0.197 11 L C 0.681 177.398 176.870 -0.255 0.000 1.073 11 L CA 0.247 54.936 54.840 -0.252 0.000 0.800 11 L CB 0.158 42.106 42.059 -0.185 0.000 0.987 11 L HN 0.820 nan 8.230 nan 0.000 0.470 12 S N -1.178 114.327 115.700 -0.326 0.000 2.595 12 S HA 0.561 5.140 4.470 0.182 0.000 0.281 12 S C -0.939 173.475 174.600 -0.310 0.000 1.117 12 S CA -0.789 57.257 58.200 -0.256 0.000 0.873 12 S CB 2.659 65.755 63.200 -0.173 0.000 1.108 12 S HN 0.082 nan 8.310 nan 0.000 0.477 13 N N 0.528 119.094 118.700 -0.223 0.000 2.397 13 N HA 0.398 5.248 4.740 0.182 0.000 0.291 13 N C -1.952 173.498 175.510 -0.101 0.000 1.065 13 N CA -0.251 52.669 53.050 -0.218 0.000 0.884 13 N CB 2.177 40.516 38.487 -0.247 0.000 1.551 13 N HN 0.883 nan 8.380 nan 0.000 0.487 14 E N 2.559 122.721 120.200 -0.063 0.000 2.246 14 E HA 0.296 4.755 4.350 0.182 0.000 0.266 14 E C -0.721 175.916 176.600 0.061 0.000 0.880 14 E CA -0.299 56.103 56.400 0.003 0.000 0.762 14 E CB 0.629 30.328 29.700 -0.002 0.000 1.180 14 E HN 0.616 nan 8.360 nan 0.000 0.416 15 N N 3.099 121.851 118.700 0.087 0.000 2.741 15 N HA -0.241 4.608 4.740 0.182 0.000 0.250 15 N C -0.169 175.463 175.510 0.203 0.000 1.115 15 N CA 0.781 53.901 53.050 0.116 0.000 0.724 15 N CB -1.320 37.224 38.487 0.095 0.000 1.090 15 N HN 0.566 nan 8.380 nan 0.000 0.558 16 F N 0.928 120.893 119.950 0.026 0.000 2.186 16 F HA 0.030 4.675 4.527 0.197 0.000 0.299 16 F C 1.973 177.837 175.800 0.108 0.000 1.090 16 F CA 1.825 59.862 58.000 0.062 0.000 1.307 16 F CB -0.148 38.856 39.000 0.008 0.000 1.019 16 F HN 0.291 nan 8.300 nan 0.000 0.489 17 E N -0.340 119.882 120.200 0.037 0.000 2.110 17 E HA -0.250 4.209 4.350 0.182 0.000 0.193 17 E C 2.132 178.689 176.600 -0.071 0.000 0.988 17 E CA 1.310 57.660 56.400 -0.083 0.000 0.804 17 E CB -0.272 29.411 29.700 -0.027 0.000 0.745 17 E HN 0.540 nan 8.360 nan 0.000 0.458 18 E N -0.009 120.195 120.200 0.006 0.000 2.152 18 E HA -0.177 4.283 4.350 0.182 0.000 0.192 18 E C 1.878 178.482 176.600 0.007 0.000 0.983 18 E CA 0.441 56.845 56.400 0.006 0.000 0.818 18 E CB -0.019 29.704 29.700 0.038 0.000 0.758 18 E HN 0.273 nan 8.360 nan 0.000 0.467 19 Y N 1.120 121.384 120.300 -0.061 0.000 2.181 19 Y HA -0.179 4.484 4.550 0.188 0.000 0.288 19 Y C 1.807 177.627 175.900 -0.134 0.000 1.146 19 Y CA 1.500 59.568 58.100 -0.053 0.000 1.164 19 Y CB -0.175 38.303 38.460 0.031 0.000 0.982 19 Y HN -0.000 nan 8.280 nan 0.000 0.515 20 L N -0.068 120.952 121.223 -0.337 0.000 2.217 20 L HA -0.132 4.317 4.340 0.182 0.000 0.211 20 L C 2.700 179.393 176.870 -0.295 0.000 1.107 20 L CA 1.311 55.896 54.840 -0.424 0.000 0.783 20 L CB -0.495 41.302 42.059 -0.438 0.000 0.919 20 L HN 0.154 nan 8.230 nan 0.000 0.442 21 R N 0.585 120.960 120.500 -0.208 0.000 2.092 21 R HA -0.132 4.317 4.340 0.182 0.000 0.231 21 R C 2.276 178.487 176.300 -0.149 0.000 1.119 21 R CA 1.263 57.276 56.100 -0.144 0.000 0.970 21 R CB -0.160 30.083 30.300 -0.094 0.000 0.864 21 R HN 0.313 nan 8.270 nan 0.000 0.440 22 A N 0.397 123.109 122.820 -0.180 0.000 2.121 22 A HA -0.043 4.387 4.320 0.182 0.000 0.218 22 A C 1.752 179.216 177.584 -0.201 0.000 1.154 22 A CA 0.869 52.806 52.037 -0.168 0.000 0.679 22 A CB -0.147 18.756 19.000 -0.162 0.000 0.795 22 A HN 0.343 nan 8.150 nan 0.000 0.458 23 L N -1.003 120.060 121.223 -0.267 0.000 2.667 23 L HA 0.118 4.567 4.340 0.182 0.000 0.232 23 L C -0.329 176.445 176.870 -0.160 0.000 1.138 23 L CA -0.003 54.696 54.840 -0.235 0.000 0.921 23 L CB -0.106 41.758 42.059 -0.324 0.000 1.180 23 L HN 0.282 nan 8.230 nan 0.000 0.487 24 D N -0.283 120.034 120.400 -0.138 0.000 2.947 24 D HA -0.126 4.624 4.640 0.182 0.000 0.224 24 D C 0.018 176.262 176.300 -0.093 0.000 1.132 24 D CA 0.326 54.267 54.000 -0.099 0.000 0.801 24 D CB -1.532 39.223 40.800 -0.076 0.000 1.097 24 D HN 0.044 nan 8.370 nan 0.000 0.431 25 V N 1.372 121.215 119.914 -0.118 0.000 2.583 25 V HA 0.103 4.332 4.120 0.182 0.000 0.287 25 V C 1.117 177.163 176.094 -0.079 0.000 1.051 25 V CA -0.470 61.770 62.300 -0.101 0.000 1.010 25 V CB 1.207 32.947 31.823 -0.137 0.000 0.988 25 V HN 0.356 nan 8.190 nan 0.000 0.478 26 N N 4.038 122.708 118.700 -0.050 0.000 2.395 26 N HA 0.066 4.916 4.740 0.182 0.000 0.246 26 N C 0.785 176.271 175.510 -0.041 0.000 1.246 26 N CA -0.240 52.788 53.050 -0.036 0.000 0.879 26 N CB 0.803 39.281 38.487 -0.016 0.000 1.098 26 N HN 0.245 nan 8.380 nan 0.000 0.444 27 V N 1.410 121.302 119.914 -0.036 0.000 2.282 27 V HA -0.342 3.888 4.120 0.182 0.000 0.249 27 V C 2.533 178.608 176.094 -0.032 0.000 1.057 27 V CA 2.445 64.722 62.300 -0.037 0.000 1.032 27 V CB -1.665 30.142 31.823 -0.027 0.000 0.645 27 V HN 0.928 nan 8.190 nan 0.000 0.447 28 A N 0.032 122.842 122.820 -0.017 0.000 1.865 28 A HA -0.234 4.195 4.320 0.182 0.000 0.217 28 A C 2.195 179.770 177.584 -0.016 0.000 1.191 28 A CA 2.332 54.364 52.037 -0.008 0.000 0.623 28 A CB -0.697 18.311 19.000 0.013 0.000 0.826 28 A HN 0.471 nan 8.150 nan 0.000 0.444 29 L N -0.615 120.608 121.223 -0.001 0.000 2.201 29 L HA -0.043 4.406 4.340 0.182 0.000 0.212 29 L C 2.329 179.161 176.870 -0.063 0.000 1.105 29 L CA 1.847 56.687 54.840 0.001 0.000 0.775 29 L CB -0.594 41.496 42.059 0.052 0.000 0.913 29 L HN 0.369 nan 8.230 nan 0.000 0.440 30 R N -0.890 119.564 120.500 -0.077 0.000 2.075 30 R HA -0.088 4.361 4.340 0.182 0.000 0.232 30 R C 2.162 178.409 176.300 -0.088 0.000 1.126 30 R CA 1.093 57.123 56.100 -0.116 0.000 0.963 30 R CB -0.014 30.218 30.300 -0.113 0.000 0.858 30 R HN 0.213 nan 8.270 nan 0.000 0.435 31 K N 0.406 120.766 120.400 -0.067 0.000 2.057 31 K HA -0.080 4.349 4.320 0.182 0.000 0.206 31 K C 2.083 178.639 176.600 -0.074 0.000 1.050 31 K CA 1.206 57.461 56.287 -0.053 0.000 0.935 31 K CB -0.254 32.221 32.500 -0.041 0.000 0.715 31 K HN 0.242 nan 8.250 nan 0.000 0.439 32 I N 1.241 121.739 120.570 -0.120 0.000 2.179 32 I HA -0.269 4.010 4.170 0.182 0.000 0.242 32 I C 2.470 178.440 176.117 -0.246 0.000 1.088 32 I CA 1.283 62.449 61.300 -0.224 0.000 1.357 32 I CB -0.426 37.354 38.000 -0.366 0.000 1.051 32 I HN 0.053 nan 8.210 nan 0.000 0.409 33 A N 0.588 123.297 122.820 -0.186 0.000 1.933 33 A HA -0.257 4.172 4.320 0.182 0.000 0.218 33 A C 2.028 179.699 177.584 0.146 0.000 1.175 33 A CA 2.228 54.246 52.037 -0.031 0.000 0.628 33 A CB -0.766 18.261 19.000 0.046 0.000 0.814 33 A HN 0.457 nan 8.150 nan 0.000 0.444 34 N N -0.406 118.367 118.700 0.121 0.000 2.459 34 N HA 0.033 4.882 4.740 0.182 0.000 0.181 34 N C 1.196 176.739 175.510 0.055 0.000 1.046 34 N CA 0.715 53.878 53.050 0.189 0.000 0.904 34 N CB -0.274 38.292 38.487 0.132 0.000 0.964 34 N HN 0.488 nan 8.380 nan 0.000 0.444 35 L N -0.355 120.863 121.223 -0.008 0.000 2.567 35 L HA 0.226 4.675 4.340 0.182 0.000 0.225 35 L C 0.139 176.978 176.870 -0.051 0.000 1.119 35 L CA -0.045 54.773 54.840 -0.036 0.000 0.871 35 L CB 0.095 42.125 42.059 -0.049 0.000 1.036 35 L HN 0.062 nan 8.230 nan 0.000 0.459 36 L N 0.863 122.054 121.223 -0.054 0.000 2.350 36 L HA 0.234 4.683 4.340 0.182 0.000 0.275 36 L C 0.264 177.099 176.870 -0.059 0.000 1.099 36 L CA -0.264 54.546 54.840 -0.051 0.000 0.808 36 L CB 0.754 42.785 42.059 -0.046 0.000 1.149 36 L HN -0.059 nan 8.230 nan 0.000 0.442 37 K N 3.852 124.221 120.400 -0.051 0.000 2.533 37 K HA 0.344 4.773 4.320 0.182 0.000 0.207 37 K C -2.330 174.253 176.600 -0.028 0.000 1.052 37 K CA -1.562 54.674 56.287 -0.085 0.000 1.030 37 K CB 0.755 33.204 32.500 -0.085 0.000 1.522 37 K HN 0.338 nan 8.250 nan 0.000 0.543 38 P HA 0.166 nan 4.420 nan 0.000 0.272 38 P C -0.426 176.963 177.300 0.148 0.000 1.223 38 P CA -0.184 62.961 63.100 0.075 0.000 0.784 38 P CB 1.114 32.864 31.700 0.082 0.000 0.923 39 D N 0.934 121.387 120.400 0.089 0.000 2.388 39 D HA 0.367 5.116 4.640 0.182 0.000 0.254 39 D C -0.052 176.168 176.300 -0.133 0.000 1.111 39 D CA -0.057 53.939 54.000 -0.007 0.000 0.993 39 D CB 1.088 41.784 40.800 -0.174 0.000 1.118 39 D HN 0.257 nan 8.370 nan 0.000 0.502 40 K N 0.803 121.017 120.400 -0.310 0.000 2.578 40 K HA 0.201 4.631 4.320 0.182 0.000 0.250 40 K C -1.006 175.430 176.600 -0.273 0.000 0.955 40 K CA -0.466 55.598 56.287 -0.371 0.000 0.825 40 K CB 2.044 34.119 32.500 -0.709 0.000 1.151 40 K HN 0.306 nan 8.250 nan 0.000 0.432 41 E N 5.442 125.528 120.200 -0.190 0.000 2.113 41 E HA 0.306 4.765 4.350 0.182 0.000 0.273 41 E C -1.043 175.566 176.600 0.015 0.000 0.924 41 E CA -0.552 55.847 56.400 -0.001 0.000 0.764 41 E CB 0.840 30.607 29.700 0.111 0.000 1.104 41 E HN 0.494 nan 8.360 nan 0.000 0.406 42 I N 4.394 125.037 120.570 0.122 0.000 2.406 42 I HA 0.266 4.546 4.170 0.182 0.000 0.290 42 I C -0.689 175.482 176.117 0.090 0.000 0.999 42 I CA -1.027 60.307 61.300 0.056 0.000 1.124 42 I CB 1.977 40.017 38.000 0.067 0.000 1.289 42 I HN 0.240 nan 8.210 nan 0.000 0.441 43 V N 6.266 126.170 119.914 -0.016 0.000 2.334 43 V HA 0.302 4.531 4.120 0.182 0.000 0.281 43 V C -0.198 175.846 176.094 -0.084 0.000 1.016 43 V CA -0.504 61.782 62.300 -0.024 0.000 0.832 43 V CB 1.333 33.120 31.823 -0.060 0.000 0.999 43 V HN 0.727 nan 8.190 nan 0.000 0.439 44 Q N 3.433 123.241 119.800 0.015 0.000 2.348 44 Q HA 0.437 4.886 4.340 0.182 0.000 0.265 44 Q C -1.393 174.633 176.000 0.043 0.000 0.998 44 Q CA -0.471 55.351 55.803 0.032 0.000 0.831 44 Q CB 1.419 30.265 28.738 0.180 0.000 1.251 44 Q HN 0.748 nan 8.270 nan 0.000 0.456 45 D N 3.672 124.083 120.400 0.019 0.000 2.389 45 D HA 0.411 5.160 4.640 0.182 0.000 0.256 45 D C 0.478 176.841 176.300 0.105 0.000 1.239 45 D CA 0.863 54.904 54.000 0.069 0.000 0.925 45 D CB 0.652 41.502 40.800 0.084 0.000 1.145 45 D HN 0.821 nan 8.370 nan 0.000 0.542 46 G N 4.608 113.475 108.800 0.111 0.000 2.561 46 G HA2 -0.328 3.741 3.960 0.182 0.000 0.289 46 G HA3 -0.328 3.741 3.960 0.182 0.000 0.289 46 G C 0.611 175.617 174.900 0.175 0.000 1.169 46 G CA 0.606 45.782 45.100 0.127 0.000 0.980 46 G HN 0.582 nan 8.290 nan 0.000 0.550 47 D N 0.196 120.701 120.400 0.176 0.000 2.349 47 D HA 0.101 4.850 4.640 0.182 0.000 0.214 47 D C 0.815 177.209 176.300 0.157 0.000 1.063 47 D CA 0.648 54.772 54.000 0.208 0.000 0.847 47 D CB -0.433 40.490 40.800 0.204 0.000 0.933 47 D HN 0.790 nan 8.370 nan 0.000 0.513 48 H N 0.240 119.310 119.070 -0.000 0.000 2.562 48 H HA 0.451 5.118 4.556 0.186 0.000 0.314 48 H C -1.018 174.191 175.328 -0.200 0.000 1.079 48 H CA -0.565 55.416 56.048 -0.111 0.000 1.349 48 H CB 0.867 30.579 29.762 -0.083 0.000 1.432 48 H HN -0.034 nan 8.280 nan 0.000 0.479 49 M N 6.302 125.425 119.600 -0.795 0.000 2.393 49 M HA 0.397 4.986 4.480 0.182 0.000 0.299 49 M C -1.691 173.979 176.300 -1.051 0.000 1.103 49 M CA -0.724 54.046 55.300 -0.883 0.000 0.910 49 M CB 1.909 34.047 32.600 -0.770 0.000 1.659 49 M HN 0.554 nan 8.290 nan 0.000 0.445 50 I N 5.467 125.642 120.570 -0.658 0.000 2.418 50 I HA 0.462 4.741 4.170 0.182 0.000 0.287 50 I C -1.079 174.871 176.117 -0.277 0.000 1.008 50 I CA -0.521 60.514 61.300 -0.441 0.000 1.104 50 I CB 1.806 39.621 38.000 -0.308 0.000 1.264 50 I HN 0.606 nan 8.210 nan 0.000 0.438 51 I N 6.469 126.914 120.570 -0.208 0.000 2.410 51 I HA 0.432 4.711 4.170 0.182 0.000 0.286 51 I C -0.348 175.670 176.117 -0.165 0.000 1.009 51 I CA -0.606 60.590 61.300 -0.174 0.000 1.111 51 I CB 1.391 39.300 38.000 -0.153 0.000 1.262 51 I HN 0.442 nan 8.210 nan 0.000 0.443 52 R N 4.262 124.671 120.500 -0.152 0.000 2.288 52 R HA 0.425 4.875 4.340 0.182 0.000 0.326 52 R C -0.806 175.420 176.300 -0.124 0.000 0.959 52 R CA -0.604 55.423 56.100 -0.121 0.000 0.834 52 R CB 1.706 31.966 30.300 -0.067 0.000 1.157 52 R HN 0.451 nan 8.270 nan 0.000 0.470 53 T N 5.247 119.751 114.554 -0.084 0.000 2.747 53 T HA 0.306 4.765 4.350 0.182 0.000 0.301 53 T C 0.225 174.938 174.700 0.021 0.000 0.952 53 T CA -0.404 61.665 62.100 -0.053 0.000 0.983 53 T CB 0.236 69.110 68.868 0.010 0.000 0.930 53 T HN 0.235 nan 8.240 nan 0.000 0.494 54 L N 2.727 123.957 121.223 0.011 0.000 2.309 54 L HA 0.793 5.242 4.340 0.182 0.000 0.282 54 L C 0.435 177.360 176.870 0.092 0.000 1.036 54 L CA -0.545 54.331 54.840 0.059 0.000 0.806 54 L CB 1.611 43.709 42.059 0.066 0.000 1.220 54 L HN 0.574 nan 8.230 nan 0.000 0.429 55 S N -0.730 115.039 115.700 0.115 0.000 2.556 55 S HA 0.218 4.797 4.470 0.182 0.000 0.280 55 S C 0.521 175.206 174.600 0.141 0.000 1.141 55 S CA -0.027 58.257 58.200 0.139 0.000 0.883 55 S CB 1.485 64.792 63.200 0.179 0.000 1.103 55 S HN 0.795 nan 8.310 nan 0.000 0.453 56 T N 1.649 116.285 114.554 0.136 0.000 2.951 56 T HA -0.011 4.449 4.350 0.182 0.000 0.268 56 T C 1.567 176.340 174.700 0.121 0.000 1.073 56 T CA 1.221 63.386 62.100 0.108 0.000 1.134 56 T CB -0.528 68.395 68.868 0.092 0.000 0.884 56 T HN 0.581 nan 8.240 nan 0.000 0.479 57 F N 2.397 122.373 119.950 0.044 0.000 2.113 57 F HA 0.284 4.920 4.527 0.181 0.000 0.297 57 F C 1.091 176.921 175.800 0.050 0.000 1.103 57 F CA 0.616 58.642 58.000 0.043 0.000 1.248 57 F CB 0.222 39.250 39.000 0.047 0.000 0.999 57 F HN 0.108 nan 8.300 nan 0.000 0.475 58 R N 0.172 120.799 120.500 0.212 0.000 2.644 58 R HA 0.207 4.656 4.340 0.182 0.000 0.257 58 R C -1.817 174.588 176.300 0.176 0.000 1.082 58 R CA -0.734 55.441 56.100 0.124 0.000 0.927 58 R CB 0.655 31.050 30.300 0.158 0.000 1.258 58 R HN 0.044 nan 8.270 nan 0.000 0.459 59 N N 1.362 120.141 118.700 0.132 0.000 2.471 59 N HA 0.408 5.258 4.740 0.182 0.000 0.288 59 N C -1.669 173.966 175.510 0.207 0.000 1.220 59 N CA -0.291 52.841 53.050 0.137 0.000 0.893 59 N CB 1.306 39.838 38.487 0.075 0.000 1.256 59 N HN 0.472 nan 8.380 nan 0.000 0.534 60 Y N 0.834 121.161 120.300 0.045 0.000 2.330 60 Y HA 0.430 5.087 4.550 0.179 0.000 0.324 60 Y C -1.700 174.217 175.900 0.028 0.000 1.093 60 Y CA -0.868 57.261 58.100 0.047 0.000 1.103 60 Y CB 0.624 39.119 38.460 0.059 0.000 1.183 60 Y HN 0.302 nan 8.280 nan 0.000 0.433 61 I N 6.883 127.058 120.570 -0.658 0.000 2.441 61 I HA 0.489 4.768 4.170 0.182 0.000 0.295 61 I C -0.428 175.353 176.117 -0.560 0.000 0.994 61 I CA -0.990 60.031 61.300 -0.464 0.000 1.144 61 I CB 1.623 39.490 38.000 -0.221 0.000 1.314 61 I HN 0.696 nan 8.210 nan 0.000 0.445 62 M N 4.841 124.266 119.600 -0.291 0.000 2.321 62 M HA 0.368 4.957 4.480 0.182 0.000 0.315 62 M C -1.153 175.104 176.300 -0.072 0.000 1.052 62 M CA -0.465 54.800 55.300 -0.058 0.000 0.936 62 M CB 2.577 35.300 32.600 0.206 0.000 1.639 62 M HN 0.402 nan 8.290 nan 0.000 0.433 63 D N 4.818 125.171 120.400 -0.078 0.000 2.479 63 D HA 0.503 5.252 4.640 0.182 0.000 0.246 63 D C -1.848 174.312 176.300 -0.234 0.000 1.336 63 D CA 0.005 53.887 54.000 -0.197 0.000 0.967 63 D CB 1.114 41.861 40.800 -0.088 0.000 1.275 63 D HN 0.453 nan 8.370 nan 0.000 0.577 64 F N 0.206 119.983 119.950 -0.289 0.000 2.754 64 F HA 0.551 5.185 4.527 0.178 0.000 0.320 64 F C -1.275 174.474 175.800 -0.085 0.000 1.156 64 F CA -0.958 56.790 58.000 -0.420 0.000 0.950 64 F CB 1.197 39.654 39.000 -0.904 0.000 1.388 64 F HN -0.044 nan 8.300 nan 0.000 0.485 65 Q N 1.760 121.688 119.800 0.214 0.000 2.331 65 Q HA 0.497 4.947 4.340 0.182 0.000 0.267 65 Q C -1.035 175.171 176.000 0.344 0.000 1.006 65 Q CA -1.048 54.886 55.803 0.217 0.000 0.818 65 Q CB 2.732 31.552 28.738 0.136 0.000 1.276 65 Q HN 0.677 nan 8.270 nan 0.000 0.450 66 V N 2.032 122.132 119.914 0.311 0.000 2.617 66 V HA 0.059 4.288 4.120 0.182 0.000 0.304 66 V C 1.397 177.592 176.094 0.168 0.000 1.040 66 V CA 1.832 64.272 62.300 0.234 0.000 1.149 66 V CB 0.396 32.312 31.823 0.156 0.000 0.914 66 V HN 1.173 nan 8.190 nan 0.000 0.487 67 G N 3.871 112.738 108.800 0.112 0.000 2.241 67 G HA2 -0.201 3.869 3.960 0.182 0.000 0.244 67 G HA3 -0.201 3.869 3.960 0.182 0.000 0.244 67 G C 0.184 175.142 174.900 0.097 0.000 0.998 67 G CA -0.108 45.047 45.100 0.092 0.000 0.621 67 G HN 0.555 nan 8.290 nan 0.000 0.519 68 K N 1.431 121.918 120.400 0.146 0.000 2.240 68 K HA 0.426 4.856 4.320 0.182 0.000 0.271 68 K C 0.134 176.871 176.600 0.228 0.000 1.018 68 K CA -0.632 55.749 56.287 0.158 0.000 0.874 68 K CB 1.863 34.459 32.500 0.159 0.000 1.098 68 K HN 0.576 nan 8.250 nan 0.000 0.458 69 E N 3.384 123.661 120.200 0.130 0.000 2.384 69 E HA 0.139 4.598 4.350 0.182 0.000 0.266 69 E C -0.911 175.795 176.600 0.177 0.000 1.012 69 E CA -0.155 56.284 56.400 0.064 0.000 0.901 69 E CB 0.323 30.010 29.700 -0.022 0.000 0.967 69 E HN 0.358 nan 8.360 nan 0.000 0.435 70 F N 0.428 120.379 119.950 0.001 0.000 2.629 70 F HA 0.447 5.082 4.527 0.181 0.000 0.316 70 F C -0.956 174.857 175.800 0.022 0.000 1.081 70 F CA -1.280 56.736 58.000 0.028 0.000 0.954 70 F CB 0.915 39.954 39.000 0.066 0.000 1.337 70 F HN 0.249 nan 8.300 nan 0.000 0.474 71 E N 1.318 121.613 120.200 0.158 0.000 1.996 71 E HA 0.108 4.567 4.350 0.182 0.000 0.280 71 E C -0.918 175.780 176.600 0.164 0.000 1.092 71 E CA -0.301 56.137 56.400 0.063 0.000 0.862 71 E CB 0.952 30.698 29.700 0.077 0.000 1.066 71 E HN 0.614 nan 8.360 nan 0.000 0.396 72 E N 3.394 123.618 120.200 0.040 0.000 2.180 72 E HA -0.008 4.451 4.350 0.182 0.000 0.283 72 E C -0.904 175.801 176.600 0.175 0.000 1.061 72 E CA -0.516 56.002 56.400 0.197 0.000 0.861 72 E CB 0.589 30.352 29.700 0.106 0.000 1.056 72 E HN 0.247 nan 8.360 nan 0.000 0.407 73 D N 4.853 125.386 120.400 0.222 0.000 2.380 73 D HA 0.104 4.853 4.640 0.182 0.000 0.230 73 D C -0.069 176.386 176.300 0.259 0.000 1.154 73 D CA -0.321 53.787 54.000 0.181 0.000 0.859 73 D CB 0.639 41.528 40.800 0.148 0.000 1.045 73 D HN 0.487 nan 8.370 nan 0.000 0.495 74 L N 3.273 124.604 121.223 0.180 0.000 2.779 74 L HA 0.158 4.607 4.340 0.182 0.000 0.239 74 L C 0.800 177.718 176.870 0.080 0.000 1.245 74 L CA -0.034 54.877 54.840 0.119 0.000 1.064 74 L CB -0.351 41.697 42.059 -0.018 0.000 1.350 74 L HN 0.268 nan 8.230 nan 0.000 0.455 75 T N 0.560 115.201 114.554 0.145 0.000 2.867 75 T HA 0.321 4.780 4.350 0.182 0.000 0.297 75 T C 1.175 175.949 174.700 0.123 0.000 0.989 75 T CA 1.129 63.291 62.100 0.103 0.000 1.159 75 T CB 0.888 69.814 68.868 0.097 0.000 0.928 75 T HN 0.705 nan 8.240 nan 0.000 0.538 76 G N 2.892 111.734 108.800 0.071 0.000 2.352 76 G HA2 -0.183 3.886 3.960 0.182 0.000 0.204 76 G HA3 -0.183 3.886 3.960 0.182 0.000 0.204 76 G C 0.729 175.655 174.900 0.044 0.000 1.004 76 G CA 0.134 45.282 45.100 0.080 0.000 0.648 76 G HN 0.626 nan 8.290 nan 0.000 0.491 77 I N 0.893 121.448 120.570 -0.025 0.000 3.649 77 I HA 0.240 4.519 4.170 0.182 0.000 0.234 77 I C 1.754 177.836 176.117 -0.057 0.000 1.053 77 I CA 1.267 62.528 61.300 -0.065 0.000 1.538 77 I CB 0.033 37.929 38.000 -0.173 0.000 1.445 77 I HN 0.216 nan 8.210 nan 0.000 0.464 78 D N -1.654 118.706 120.400 -0.067 0.000 2.539 78 D HA 0.004 4.753 4.640 0.182 0.000 0.232 78 D C -0.280 176.000 176.300 -0.034 0.000 1.256 78 D CA -0.006 53.959 54.000 -0.060 0.000 0.810 78 D CB -0.048 40.699 40.800 -0.090 0.000 1.090 78 D HN 0.146 nan 8.370 nan 0.000 0.519 79 D N 0.661 121.052 120.400 -0.015 0.000 2.837 79 D HA -0.189 4.560 4.640 0.182 0.000 0.230 79 D C -0.071 176.232 176.300 0.005 0.000 1.152 79 D CA 0.637 54.641 54.000 0.007 0.000 0.736 79 D CB -1.218 39.586 40.800 0.007 0.000 1.084 79 D HN 0.492 nan 8.370 nan 0.000 0.429 80 R N -0.105 120.394 120.500 -0.002 0.000 2.674 80 R HA 0.597 5.046 4.340 0.182 0.000 0.266 80 R C 0.585 176.894 176.300 0.015 0.000 1.016 80 R CA -0.672 55.426 56.100 -0.003 0.000 1.062 80 R CB 1.685 31.972 30.300 -0.022 0.000 1.142 80 R HN -0.134 nan 8.270 nan 0.000 0.517 81 K N 0.717 121.122 120.400 0.008 0.000 2.221 81 K HA 0.474 4.903 4.320 0.182 0.000 0.258 81 K C -1.138 175.454 176.600 -0.014 0.000 0.944 81 K CA -0.560 55.735 56.287 0.013 0.000 0.823 81 K CB 1.803 34.312 32.500 0.014 0.000 1.113 81 K HN 0.484 nan 8.250 nan 0.000 0.431 82 C N 2.144 121.425 119.300 -0.032 0.000 2.994 82 C HA 0.487 5.056 4.460 0.182 0.000 0.304 82 C C -0.721 174.184 174.990 -0.141 0.000 1.273 82 C CA -0.989 57.981 59.018 -0.079 0.000 1.537 82 C CB 1.602 29.292 27.740 -0.084 0.000 2.001 82 C HN 0.710 nan 8.230 nan 0.000 0.471 83 M N 2.722 122.225 119.600 -0.161 0.000 2.111 83 M HA 0.312 4.901 4.480 0.182 0.000 0.351 83 M C -0.038 176.067 176.300 -0.325 0.000 1.214 83 M CA 0.315 55.487 55.300 -0.212 0.000 1.120 83 M CB 0.218 32.738 32.600 -0.134 0.000 1.443 83 M HN 0.708 nan 8.290 nan 0.000 0.429 84 T N 2.410 116.605 114.554 -0.599 0.000 2.859 84 T HA 0.698 5.158 4.350 0.182 0.000 0.281 84 T C 0.073 174.337 174.700 -0.727 0.000 1.005 84 T CA -0.448 61.206 62.100 -0.743 0.000 1.025 84 T CB 1.444 69.733 68.868 -0.966 0.000 0.977 84 T HN 0.531 nan 8.240 nan 0.000 0.458 85 T N 2.020 116.313 114.554 -0.435 0.000 2.928 85 T HA 0.525 4.984 4.350 0.182 0.000 0.296 85 T C -0.766 173.746 174.700 -0.312 0.000 1.000 85 T CA -0.558 61.394 62.100 -0.246 0.000 0.989 85 T CB 1.361 70.130 68.868 -0.165 0.000 1.005 85 T HN 0.356 nan 8.240 nan 0.000 0.442 86 V N 2.896 122.642 119.914 -0.281 0.000 2.409 86 V HA 0.729 4.958 4.120 0.182 0.000 0.291 86 V C -0.149 175.792 176.094 -0.256 0.000 1.020 86 V CA -0.472 61.565 62.300 -0.439 0.000 0.848 86 V CB 1.719 33.112 31.823 -0.717 0.000 0.990 86 V HN 0.982 nan 8.190 nan 0.000 0.430 87 S N 2.279 117.824 115.700 -0.258 0.000 2.667 87 S HA 0.624 5.203 4.470 0.182 0.000 0.292 87 S C -1.362 173.152 174.600 -0.142 0.000 1.126 87 S CA -0.718 57.398 58.200 -0.141 0.000 0.881 87 S CB 1.656 64.832 63.200 -0.040 0.000 1.132 87 S HN 0.631 nan 8.310 nan 0.000 0.492 88 W N 1.548 122.889 121.300 0.069 0.000 2.315 88 W HA 0.408 5.173 4.660 0.175 0.000 0.316 88 W C 0.026 176.579 176.519 0.057 0.000 1.211 88 W CA 0.090 57.490 57.345 0.091 0.000 1.201 88 W CB 0.612 30.132 29.460 0.099 0.000 1.184 88 W HN 0.519 nan 8.180 nan 0.000 0.544 89 D N 2.698 123.315 120.400 0.363 0.000 2.443 89 D HA 0.353 5.102 4.640 0.182 0.000 0.281 89 D C 0.705 177.129 176.300 0.207 0.000 1.210 89 D CA 0.624 54.745 54.000 0.203 0.000 0.875 89 D CB -0.075 40.798 40.800 0.121 0.000 1.125 89 D HN 0.568 nan 8.370 nan 0.000 0.503 90 G N 3.154 112.062 108.800 0.181 0.000 2.536 90 G HA2 -0.321 3.748 3.960 0.182 0.000 0.277 90 G HA3 -0.321 3.748 3.960 0.182 0.000 0.277 90 G C 0.568 175.549 174.900 0.134 0.000 1.155 90 G CA 0.292 45.452 45.100 0.100 0.000 0.960 90 G HN 0.442 nan 8.290 nan 0.000 0.544 91 D N 2.063 122.545 120.400 0.136 0.000 2.340 91 D HA 0.234 4.983 4.640 0.182 0.000 0.217 91 D C 0.974 177.540 176.300 0.444 0.000 1.081 91 D CA 0.522 54.630 54.000 0.181 0.000 0.842 91 D CB 0.268 41.117 40.800 0.082 0.000 0.934 91 D HN 0.423 nan 8.370 nan 0.000 0.511 92 K N 0.532 121.201 120.400 0.448 0.000 2.118 92 K HA 0.418 4.847 4.320 0.182 0.000 0.254 92 K C -0.645 176.255 176.600 0.500 0.000 0.961 92 K CA -1.021 55.558 56.287 0.488 0.000 0.876 92 K CB 2.217 34.886 32.500 0.282 0.000 1.077 92 K HN -0.131 nan 8.250 nan 0.000 0.440 93 L N 2.981 124.427 121.223 0.371 0.000 2.276 93 L HA 0.179 4.628 4.340 0.182 0.000 0.286 93 L C -0.799 176.052 176.870 -0.033 0.000 1.024 93 L CA -0.093 54.758 54.840 0.018 0.000 0.826 93 L CB 1.148 43.148 42.059 -0.098 0.000 1.211 93 L HN 0.431 nan 8.230 nan 0.000 0.422 94 Q N 3.583 123.284 119.800 -0.164 0.000 2.230 94 Q HA 0.408 4.857 4.340 0.182 0.000 0.253 94 Q C -0.982 174.676 176.000 -0.570 0.000 0.919 94 Q CA -0.217 55.428 55.803 -0.263 0.000 0.908 94 Q CB 2.274 30.930 28.738 -0.135 0.000 1.245 94 Q HN 0.722 nan 8.270 nan 0.000 0.437 95 C N 2.153 120.973 119.300 -0.799 0.000 2.481 95 C HA 0.659 5.229 4.460 0.182 0.000 0.324 95 C C -0.837 173.774 174.990 -0.631 0.000 1.170 95 C CA -0.571 57.846 59.018 -1.002 0.000 1.361 95 C CB 0.950 27.420 27.740 -2.117 0.000 1.977 95 C HN 0.671 nan 8.230 nan 0.000 0.459 96 V N 7.419 127.073 119.914 -0.434 0.000 2.409 96 V HA 0.533 4.762 4.120 0.182 0.000 0.291 96 V C -0.561 175.375 176.094 -0.263 0.000 1.020 96 V CA -0.001 62.133 62.300 -0.277 0.000 0.848 96 V CB 1.764 33.471 31.823 -0.192 0.000 0.990 96 V HN 0.962 nan 8.190 nan 0.000 0.430 97 Q N 6.281 125.968 119.800 -0.189 0.000 2.466 97 Q HA 0.426 4.875 4.340 0.182 0.000 0.242 97 Q C -0.747 175.185 176.000 -0.113 0.000 1.046 97 Q CA -0.250 55.460 55.803 -0.156 0.000 0.841 97 Q CB 1.414 30.108 28.738 -0.074 0.000 1.193 97 Q HN 0.598 nan 8.270 nan 0.000 0.508 98 K N 1.573 121.896 120.400 -0.129 0.000 2.297 98 K HA 0.579 5.008 4.320 0.182 0.000 0.286 98 K C 0.127 176.682 176.600 -0.076 0.000 1.053 98 K CA -0.114 56.117 56.287 -0.094 0.000 0.940 98 K CB 1.059 33.501 32.500 -0.096 0.000 1.019 98 K HN 0.736 nan 8.250 nan 0.000 0.475 99 G N 1.917 110.683 108.800 -0.056 0.000 2.450 99 G HA2 -0.027 4.043 3.960 0.182 0.000 0.273 99 G HA3 -0.027 4.043 3.960 0.182 0.000 0.273 99 G C -0.293 174.585 174.900 -0.038 0.000 1.221 99 G CA -0.567 44.505 45.100 -0.046 0.000 0.900 99 G HN 0.450 nan 8.290 nan 0.000 0.483 100 E N 0.236 120.415 120.200 -0.035 0.000 2.150 100 E HA 0.070 4.529 4.350 0.182 0.000 0.193 100 E C 0.762 177.341 176.600 -0.035 0.000 0.985 100 E CA 0.817 57.198 56.400 -0.033 0.000 0.814 100 E CB 0.100 29.780 29.700 -0.032 0.000 0.752 100 E HN 0.119 nan 8.360 nan 0.000 0.466 101 K N 1.850 122.226 120.400 -0.039 0.000 2.218 101 K HA 0.140 4.569 4.320 0.182 0.000 0.276 101 K C 0.102 176.684 176.600 -0.030 0.000 1.022 101 K CA -0.130 56.133 56.287 -0.040 0.000 0.946 101 K CB 0.734 33.202 32.500 -0.053 0.000 1.000 101 K HN 0.006 nan 8.250 nan 0.000 0.468 102 E N -0.054 120.131 120.200 -0.024 0.000 2.343 102 E HA 0.154 4.613 4.350 0.182 0.000 0.269 102 E C 0.657 177.255 176.600 -0.004 0.000 1.047 102 E CA -0.138 56.253 56.400 -0.016 0.000 0.874 102 E CB 0.614 30.306 29.700 -0.013 0.000 1.033 102 E HN 0.750 nan 8.360 nan 0.000 0.409 103 G N 2.743 111.542 108.800 -0.002 0.000 2.379 103 G HA2 -0.362 3.707 3.960 0.182 0.000 0.297 103 G HA3 -0.362 3.707 3.960 0.182 0.000 0.297 103 G C 0.369 175.290 174.900 0.034 0.000 1.004 103 G CA 0.955 46.063 45.100 0.013 0.000 0.921 103 G HN 0.402 nan 8.290 nan 0.000 0.511 104 R N 0.189 120.701 120.500 0.020 0.000 2.234 104 R HA 0.580 5.029 4.340 0.182 0.000 0.324 104 R C 0.731 177.048 176.300 0.028 0.000 1.054 104 R CA 0.675 56.806 56.100 0.052 0.000 0.912 104 R CB 0.399 30.713 30.300 0.024 0.000 1.030 104 R HN 0.789 nan 8.270 nan 0.000 0.455 105 G N 3.640 112.492 108.800 0.088 0.000 2.320 105 G HA2 0.283 4.352 3.960 0.182 0.000 0.296 105 G HA3 0.283 4.352 3.960 0.182 0.000 0.296 105 G C -2.106 172.880 174.900 0.143 0.000 1.306 105 G CA -0.622 44.470 45.100 -0.014 0.000 0.836 105 G HN 0.642 nan 8.290 nan 0.000 0.517 106 W N -1.262 120.031 121.300 -0.012 0.000 3.074 106 W HA 0.752 5.527 4.660 0.193 0.000 0.332 106 W C -1.495 175.022 176.519 -0.003 0.000 1.253 106 W CA -1.002 56.331 57.345 -0.018 0.000 1.180 106 W CB 1.057 30.482 29.460 -0.059 0.000 1.445 106 W HN 0.764 nan 8.180 nan 0.000 0.573 107 T N 1.916 116.764 114.554 0.489 0.000 2.916 107 T HA 0.399 4.858 4.350 0.182 0.000 0.298 107 T C -1.209 173.793 174.700 0.503 0.000 1.031 107 T CA -0.511 61.854 62.100 0.441 0.000 0.993 107 T CB 2.640 71.733 68.868 0.376 0.000 1.045 107 T HN 0.438 nan 8.240 nan 0.000 0.454 108 Q N 1.757 121.850 119.800 0.488 0.000 2.347 108 Q HA 0.673 5.122 4.340 0.182 0.000 0.271 108 Q C -1.908 174.418 176.000 0.543 0.000 1.064 108 Q CA -0.888 55.069 55.803 0.256 0.000 0.800 108 Q CB 2.083 30.814 28.738 -0.012 0.000 1.304 108 Q HN 0.819 nan 8.270 nan 0.000 0.438 109 W N 2.849 124.339 121.300 0.317 0.000 3.005 109 W HA 0.709 5.495 4.660 0.211 0.000 0.343 109 W C -2.142 174.567 176.519 0.316 0.000 1.243 109 W CA -0.927 56.638 57.345 0.367 0.000 1.186 109 W CB 0.630 30.224 29.460 0.225 0.000 1.453 109 W HN 0.445 nan 8.180 nan 0.000 0.575 110 I N 1.771 122.593 120.570 0.419 0.000 2.474 110 I HA 0.336 4.615 4.170 0.182 0.000 0.294 110 I C -0.577 175.725 176.117 0.307 0.000 1.005 110 I CA -1.041 60.416 61.300 0.261 0.000 1.113 110 I CB 1.991 40.083 38.000 0.153 0.000 1.289 110 I HN 0.506 nan 8.210 nan 0.000 0.436 111 E N 4.345 124.697 120.200 0.254 0.000 2.325 111 E HA 0.451 4.910 4.350 0.182 0.000 0.248 111 E C 0.309 177.027 176.600 0.197 0.000 0.912 111 E CA -0.231 56.285 56.400 0.193 0.000 0.782 111 E CB 1.692 31.441 29.700 0.082 0.000 1.264 111 E HN 0.880 nan 8.360 nan 0.000 0.417 112 G N 4.147 113.039 108.800 0.154 0.000 2.565 112 G HA2 -0.367 3.702 3.960 0.182 0.000 0.295 112 G HA3 -0.367 3.702 3.960 0.182 0.000 0.295 112 G C 0.368 175.368 174.900 0.167 0.000 1.165 112 G CA 0.511 45.691 45.100 0.133 0.000 0.977 112 G HN 0.683 nan 8.290 nan 0.000 0.546 113 D N 1.815 122.316 120.400 0.168 0.000 2.427 113 D HA 0.300 5.049 4.640 0.182 0.000 0.224 113 D C 0.415 176.915 176.300 0.333 0.000 1.157 113 D CA 0.388 54.499 54.000 0.184 0.000 0.828 113 D CB 0.041 40.883 40.800 0.069 0.000 0.974 113 D HN 0.698 nan 8.370 nan 0.000 0.498 114 E N 0.139 120.561 120.200 0.371 0.000 2.183 114 E HA 0.424 4.884 4.350 0.182 0.000 0.271 114 E C -1.089 175.717 176.600 0.342 0.000 0.919 114 E CA -1.226 55.402 56.400 0.380 0.000 0.781 114 E CB 2.533 32.407 29.700 0.289 0.000 1.140 114 E HN 0.029 nan 8.360 nan 0.000 0.402 115 L N 3.235 124.544 121.223 0.142 0.000 2.264 115 L HA 0.306 4.755 4.340 0.182 0.000 0.289 115 L C -1.251 175.439 176.870 -0.300 0.000 1.044 115 L CA -0.268 54.438 54.840 -0.223 0.000 0.807 115 L CB 0.322 41.923 42.059 -0.763 0.000 1.192 115 L HN 0.491 nan 8.230 nan 0.000 0.425 116 H N 4.871 123.601 119.070 -0.567 0.000 2.459 116 H HA 0.691 5.361 4.556 0.190 0.000 0.332 116 H C -1.084 173.717 175.328 -0.879 0.000 1.094 116 H CA -0.323 55.212 56.048 -0.854 0.000 1.224 116 H CB 1.714 30.556 29.762 -1.534 0.000 1.449 116 H HN 0.564 nan 8.280 nan 0.000 0.484 117 L N 2.587 123.517 121.223 -0.490 0.000 2.438 117 L HA 0.424 4.873 4.340 0.182 0.000 0.270 117 L C -1.065 175.702 176.870 -0.171 0.000 0.972 117 L CA -0.302 54.345 54.840 -0.322 0.000 0.831 117 L CB 1.710 43.559 42.059 -0.351 0.000 1.273 117 L HN 0.644 nan 8.230 nan 0.000 0.405 118 E N 6.035 126.236 120.200 0.003 0.000 2.176 118 E HA 0.502 4.961 4.350 0.182 0.000 0.267 118 E C -1.192 175.456 176.600 0.079 0.000 0.893 118 E CA -0.573 55.870 56.400 0.071 0.000 0.761 118 E CB 2.110 31.943 29.700 0.222 0.000 1.133 118 E HN 0.595 nan 8.360 nan 0.000 0.409 119 M N 2.665 122.229 119.600 -0.060 0.000 2.404 119 M HA 0.483 5.073 4.480 0.182 0.000 0.338 119 M C -0.190 176.092 176.300 -0.031 0.000 1.150 119 M CA -0.386 54.842 55.300 -0.119 0.000 1.016 119 M CB 1.720 33.965 32.600 -0.593 0.000 1.672 119 M HN 0.210 nan 8.290 nan 0.000 0.448 120 R N 1.345 121.956 120.500 0.186 0.000 2.795 120 R HA 0.924 5.373 4.340 0.182 0.000 0.275 120 R C -1.489 175.029 176.300 0.364 0.000 0.981 120 R CA -0.972 55.288 56.100 0.266 0.000 0.917 120 R CB 2.439 32.834 30.300 0.160 0.000 1.202 120 R HN 0.823 nan 8.270 nan 0.000 0.469 121 A N 1.421 124.401 122.820 0.268 0.000 2.547 121 A HA 0.303 4.732 4.320 0.182 0.000 0.300 121 A C -0.708 176.903 177.584 0.046 0.000 1.061 121 A CA -0.712 51.394 52.037 0.115 0.000 0.808 121 A CB 0.984 19.977 19.000 -0.013 0.000 1.304 121 A HN 0.745 nan 8.150 nan 0.000 0.393 122 E N 0.830 121.039 120.200 0.016 0.000 2.586 122 E HA -0.272 4.187 4.350 0.182 0.000 0.259 122 E C 1.116 177.728 176.600 0.020 0.000 1.107 122 E CA 2.170 58.571 56.400 0.001 0.000 0.754 122 E CB -1.650 28.034 29.700 -0.027 0.000 1.335 122 E HN 2.590 nan 8.360 nan 0.000 0.411 123 G N -1.798 107.026 108.800 0.039 0.000 2.179 123 G HA2 -0.369 3.700 3.960 0.182 0.000 0.260 123 G HA3 -0.369 3.700 3.960 0.182 0.000 0.260 123 G C 0.422 175.359 174.900 0.063 0.000 0.977 123 G CA 0.325 45.452 45.100 0.044 0.000 0.641 123 G HN 0.351 nan 8.290 nan 0.000 0.533 124 V N 1.075 121.041 119.914 0.086 0.000 2.567 124 V HA 0.698 4.928 4.120 0.182 0.000 0.289 124 V C 0.504 176.698 176.094 0.167 0.000 1.049 124 V CA 0.175 62.545 62.300 0.116 0.000 0.969 124 V CB 1.756 33.650 31.823 0.119 0.000 0.995 124 V HN 0.269 nan 8.190 nan 0.000 0.471 125 T N 3.194 117.831 114.554 0.139 0.000 2.812 125 T HA 0.378 4.837 4.350 0.182 0.000 0.282 125 T C -0.718 174.045 174.700 0.104 0.000 0.990 125 T CA -0.283 61.891 62.100 0.124 0.000 0.960 125 T CB 1.231 70.159 68.868 0.099 0.000 0.948 125 T HN 0.871 nan 8.240 nan 0.000 0.438 126 C N 4.398 123.727 119.300 0.049 0.000 2.417 126 C HA 0.735 5.304 4.460 0.182 0.000 0.324 126 C C -0.808 174.161 174.990 -0.034 0.000 1.240 126 C CA -0.693 58.333 59.018 0.015 0.000 1.632 126 C CB -0.175 27.539 27.740 -0.043 0.000 2.241 126 C HN 0.924 nan 8.230 nan 0.000 0.499 127 K N 4.496 124.881 120.400 -0.026 0.000 2.345 127 K HA 0.553 4.982 4.320 0.182 0.000 0.255 127 K C -0.916 175.606 176.600 -0.130 0.000 0.934 127 K CA -0.267 55.991 56.287 -0.048 0.000 0.801 127 K CB 1.857 34.367 32.500 0.016 0.000 1.137 127 K HN 0.722 nan 8.250 nan 0.000 0.424 128 Q N 1.325 121.015 119.800 -0.185 0.000 2.397 128 Q HA 0.591 5.040 4.340 0.182 0.000 0.275 128 Q C -1.215 174.602 176.000 -0.306 0.000 1.090 128 Q CA -1.166 54.480 55.803 -0.261 0.000 0.809 128 Q CB 2.977 31.582 28.738 -0.223 0.000 1.362 128 Q HN 0.235 nan 8.270 nan 0.000 0.431 129 V N 2.059 121.720 119.914 -0.421 0.000 2.709 129 V HA 0.587 4.816 4.120 0.182 0.000 0.308 129 V C -1.261 174.563 176.094 -0.450 0.000 1.062 129 V CA -0.639 61.385 62.300 -0.460 0.000 0.901 129 V CB 1.379 32.901 31.823 -0.501 0.000 1.003 129 V HN 0.588 nan 8.190 nan 0.000 0.425 130 F N 2.399 122.196 119.950 -0.255 0.000 2.577 130 F HA 0.755 5.350 4.527 0.114 0.000 0.318 130 F C -0.007 175.866 175.800 0.122 0.000 1.065 130 F CA -0.958 57.004 58.000 -0.062 0.000 0.929 130 F CB 2.168 41.131 39.000 -0.061 0.000 1.237 130 F HN 0.268 nan 8.300 nan 0.000 0.468 131 K N 1.737 122.345 120.400 0.348 0.000 2.244 131 K HA 0.315 4.744 4.320 0.182 0.000 0.260 131 K C -0.884 175.864 176.600 0.246 0.000 0.951 131 K CA -0.758 55.694 56.287 0.274 0.000 0.826 131 K CB 1.373 33.943 32.500 0.117 0.000 1.108 131 K HN 0.512 nan 8.250 nan 0.000 0.433 132 K N 3.637 124.054 120.400 0.028 0.000 2.378 132 K HA 0.077 4.506 4.320 0.182 0.000 0.288 132 K C 0.462 176.918 176.600 -0.240 0.000 1.057 132 K CA -0.071 55.891 56.287 -0.542 0.000 0.971 132 K CB 0.306 32.278 32.500 -0.880 0.000 0.975 132 K HN 0.503 nan 8.250 nan 0.000 0.475 133 V N 1.159 120.982 119.914 -0.151 0.000 3.621 133 V HA 0.249 4.478 4.120 0.182 0.000 0.263 133 V C 0.615 176.738 176.094 0.049 0.000 1.272 133 V CA -0.008 62.292 62.300 -0.000 0.000 1.080 133 V CB -0.488 31.398 31.823 0.105 0.000 0.816 133 V HN 0.819 nan 8.190 nan 0.000 0.451 134 H N 0.000 118.992 119.070 -0.131 0.000 2.539 134 H HA 0.000 4.659 4.556 0.172 0.000 0.296 134 H CA 0.000 55.985 56.048 -0.105 0.000 1.023 134 H CB 0.000 29.726 29.762 -0.061 0.000 1.292 134 H HN 0.000 nan 8.280 nan 0.000 0.496