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 1mb1_1_A DATA FIRST_RESID 3 DATA SEQUENCE NQIYSARYSG VDVYEFIHST GSIMKRKKDD WVNATHILKA ANFAKAKRTR DATA SEQUENCE ILEKEVLKET HEKVQGGFGK YQGTWVPLNI AKQLAEKFSV YDQLKPLF 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.593 175.510 0.139 0.000 1.280 3 N CA 0.000 53.135 53.050 0.142 0.000 0.885 3 N CB 0.000 38.507 38.487 0.033 0.000 1.341 4 Q N 0.885 120.742 119.800 0.095 0.000 2.281 4 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 4 Q C -0.213 175.715 176.000 -0.119 0.000 1.053 4 Q CA -0.075 55.679 55.803 -0.082 0.000 0.905 4 Q CB 0.147 28.717 28.738 -0.280 0.000 1.195 4 Q HN 0.747 nan 8.270 nan 0.000 0.398 5 I N 5.072 125.604 120.570 -0.064 0.000 2.411 5 I HA 0.238 4.409 4.170 0.000 0.000 0.284 5 I C -0.771 175.461 176.117 0.192 0.000 1.012 5 I CA -0.826 60.504 61.300 0.050 0.000 1.119 5 I CB 0.642 38.676 38.000 0.057 0.000 1.261 5 I HN 0.406 nan 8.210 nan 0.000 0.448 6 Y N 3.033 123.468 120.300 0.224 0.000 2.568 6 Y HA 0.407 4.957 4.550 0.000 0.000 0.327 6 Y C 0.712 176.775 175.900 0.271 0.000 1.163 6 Y CA -1.718 56.502 58.100 0.200 0.000 1.219 6 Y CB 1.518 40.064 38.460 0.143 0.000 1.308 6 Y HN 0.364 nan 8.280 nan 0.000 0.503 7 S N 0.539 116.458 115.700 0.364 0.000 2.480 7 S HA 0.852 5.322 4.470 0.000 0.000 0.286 7 S C -0.615 174.029 174.600 0.074 0.000 1.180 7 S CA -0.076 58.225 58.200 0.168 0.000 1.075 7 S CB -0.018 63.261 63.200 0.133 0.000 0.996 7 S HN 0.858 nan 8.310 nan 0.000 0.487 8 A N 4.093 126.920 122.820 0.012 0.000 2.567 8 A HA 0.910 5.230 4.320 0.000 0.000 0.289 8 A C -0.814 176.660 177.584 -0.184 0.000 1.177 8 A CA -0.968 51.022 52.037 -0.079 0.000 0.694 8 A CB 1.496 20.515 19.000 0.033 0.000 1.292 8 A HN 0.865 nan 8.150 nan 0.000 0.425 9 R N -0.212 120.021 120.500 -0.444 0.000 2.584 9 R HA 0.629 4.969 4.340 0.000 0.000 0.276 9 R C -2.436 173.439 176.300 -0.708 0.000 1.046 9 R CA -0.375 55.496 56.100 -0.381 0.000 0.906 9 R CB 1.363 31.505 30.300 -0.263 0.000 1.215 9 R HN 0.737 nan 8.270 nan 0.000 0.449 10 Y N 1.472 121.634 120.300 -0.229 0.000 2.457 10 Y HA 0.171 4.721 4.550 0.000 0.000 0.343 10 Y C 0.022 175.675 175.900 -0.412 0.000 0.994 10 Y CA -0.262 57.653 58.100 -0.308 0.000 1.031 10 Y CB 2.604 40.920 38.460 -0.240 0.000 1.246 10 Y HN 0.850 nan 8.280 nan 0.000 0.449 11 S N 0.407 116.036 115.700 -0.119 0.000 3.477 11 S HA -0.195 4.275 4.470 0.000 0.000 0.371 11 S C 1.094 175.586 174.600 -0.180 0.000 0.965 11 S CA 1.022 59.149 58.200 -0.121 0.000 1.239 11 S CB -1.998 61.137 63.200 -0.109 0.000 0.918 11 S HN 2.316 nan 8.310 nan 0.000 0.498 12 G N -1.899 106.805 108.800 -0.160 0.000 2.184 12 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 12 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 12 G C 0.146 174.939 174.900 -0.179 0.000 0.975 12 G CA 0.057 45.068 45.100 -0.149 0.000 0.642 12 G HN 1.752 nan 8.290 nan 0.000 0.536 13 V N 1.308 121.073 119.914 -0.247 0.000 2.417 13 V HA 0.494 4.614 4.120 0.000 0.000 0.291 13 V C -0.301 175.714 176.094 -0.130 0.000 1.024 13 V CA -1.162 61.014 62.300 -0.207 0.000 0.861 13 V CB 1.808 33.459 31.823 -0.287 0.000 0.985 13 V HN 0.193 nan 8.190 nan 0.000 0.436 14 D N 3.162 123.499 120.400 -0.106 0.000 2.304 14 D HA 0.531 5.171 4.640 0.000 0.000 0.250 14 D C -0.030 176.234 176.300 -0.060 0.000 1.107 14 D CA 0.243 54.179 54.000 -0.106 0.000 0.885 14 D CB 1.965 42.683 40.800 -0.137 0.000 1.192 14 D HN 0.521 nan 8.370 nan 0.000 0.436 15 V N -0.455 119.435 119.914 -0.040 0.000 3.160 15 V HA 0.548 4.668 4.120 0.000 0.000 0.310 15 V C -1.340 174.676 176.094 -0.130 0.000 1.181 15 V CA -0.995 61.341 62.300 0.059 0.000 1.047 15 V CB 1.414 33.458 31.823 0.368 0.000 1.068 15 V HN 0.273 nan 8.190 nan 0.000 0.441 16 Y N 0.721 121.174 120.300 0.255 0.000 2.328 16 Y HA 0.634 5.184 4.550 0.000 0.000 0.337 16 Y C 0.469 176.536 175.900 0.277 0.000 1.008 16 Y CA -0.573 57.669 58.100 0.237 0.000 1.129 16 Y CB 1.308 39.885 38.460 0.196 0.000 1.185 16 Y HN 0.693 nan 8.280 nan 0.000 0.476 17 E N 3.903 124.357 120.200 0.422 0.000 2.165 17 E HA 0.229 4.579 4.350 0.000 0.000 0.266 17 E C -1.499 175.251 176.600 0.251 0.000 0.889 17 E CA -0.844 55.751 56.400 0.325 0.000 0.756 17 E CB 1.704 31.573 29.700 0.283 0.000 1.131 17 E HN 0.382 nan 8.360 nan 0.000 0.411 18 F N 4.192 124.171 119.950 0.048 0.000 2.371 18 F HA 0.354 4.881 4.527 0.000 0.000 0.363 18 F C -0.486 175.274 175.800 -0.066 0.000 1.122 18 F CA -1.485 56.490 58.000 -0.041 0.000 1.129 18 F CB 0.285 39.260 39.000 -0.041 0.000 1.173 18 F HN 0.397 nan 8.300 nan 0.000 0.489 19 I N 7.523 127.852 120.570 -0.402 0.000 2.389 19 I HA 0.040 4.210 4.170 0.000 0.000 0.295 19 I C 0.570 176.240 176.117 -0.744 0.000 1.117 19 I CA 0.267 61.290 61.300 -0.461 0.000 1.317 19 I CB -0.334 37.476 38.000 -0.316 0.000 1.431 19 I HN 0.559 nan 8.210 nan 0.000 0.521 20 H N 4.499 123.091 119.070 -0.797 0.000 2.559 20 H HA 0.145 4.701 4.556 0.000 0.000 0.343 20 H C 1.330 176.424 175.328 -0.390 0.000 1.209 20 H CA 0.013 55.602 56.048 -0.766 0.000 1.287 20 H CB 1.823 31.184 29.762 -0.669 0.000 1.650 20 H HN 0.581 nan 8.280 nan 0.000 0.567 21 S N 1.161 116.458 115.700 -0.672 0.000 2.380 21 S HA -0.223 4.248 4.470 0.000 0.000 0.229 21 S C 1.689 176.148 174.600 -0.234 0.000 1.043 21 S CA 2.457 60.397 58.200 -0.434 0.000 1.038 21 S CB -0.823 62.062 63.200 -0.524 0.000 0.872 21 S HN 0.815 nan 8.310 nan 0.000 0.456 22 T N -2.237 112.271 114.554 -0.077 0.000 3.129 22 T HA 0.576 4.926 4.350 0.000 0.000 0.251 22 T C 0.939 175.604 174.700 -0.058 0.000 1.117 22 T CA 0.360 62.450 62.100 -0.017 0.000 1.034 22 T CB -0.008 68.893 68.868 0.055 0.000 0.968 22 T HN 1.123 nan 8.240 nan 0.000 0.526 23 G N 0.180 108.922 108.800 -0.097 0.000 2.369 23 G HA2 0.302 4.263 3.960 0.000 0.000 0.307 23 G HA3 0.302 4.263 3.960 0.000 0.000 0.307 23 G C -1.136 173.633 174.900 -0.218 0.000 1.327 23 G CA -0.868 44.142 45.100 -0.149 0.000 0.963 23 G HN 0.157 nan 8.290 nan 0.000 0.590 24 S N -0.335 115.212 115.700 -0.256 0.000 2.531 24 S HA 0.510 4.980 4.470 0.000 0.000 0.279 24 S C 0.272 174.611 174.600 -0.435 0.000 1.305 24 S CA -0.218 57.817 58.200 -0.275 0.000 1.058 24 S CB 0.562 63.650 63.200 -0.186 0.000 0.899 24 S HN 0.706 nan 8.310 nan 0.000 0.493 25 I N 4.452 124.895 120.570 -0.213 0.000 2.404 25 I HA 0.453 4.623 4.170 0.000 0.000 0.293 25 I C -0.921 175.342 176.117 0.245 0.000 0.992 25 I CA -0.867 60.435 61.300 0.004 0.000 1.149 25 I CB 1.045 39.074 38.000 0.048 0.000 1.315 25 I HN 0.563 nan 8.210 nan 0.000 0.446 26 M N 7.762 127.622 119.600 0.434 0.000 2.364 26 M HA 0.410 4.890 4.480 0.000 0.000 0.334 26 M C -0.865 175.715 176.300 0.468 0.000 1.107 26 M CA -0.584 54.990 55.300 0.457 0.000 0.988 26 M CB 1.934 34.890 32.600 0.594 0.000 1.673 26 M HN 0.415 nan 8.290 nan 0.000 0.441 27 K N 2.870 123.587 120.400 0.527 0.000 2.345 27 K HA 0.476 4.796 4.320 0.000 0.000 0.255 27 K C -1.045 175.858 176.600 0.505 0.000 0.934 27 K CA -0.686 55.929 56.287 0.547 0.000 0.801 27 K CB 1.795 34.573 32.500 0.462 0.000 1.137 27 K HN 0.685 nan 8.250 nan 0.000 0.424 28 R N 3.287 124.055 120.500 0.447 0.000 2.340 28 R HA 0.117 4.457 4.340 0.000 0.000 0.300 28 R C 0.605 177.010 176.300 0.175 0.000 1.069 28 R CA -0.061 56.168 56.100 0.214 0.000 0.984 28 R CB 0.893 31.216 30.300 0.040 0.000 1.003 28 R HN 0.655 nan 8.270 nan 0.000 0.459 29 K N 2.602 123.036 120.400 0.057 0.000 2.148 29 K HA -0.173 4.147 4.320 0.000 0.000 0.204 29 K C 1.739 178.375 176.600 0.060 0.000 1.050 29 K CA 1.487 57.808 56.287 0.058 0.000 0.942 29 K CB 0.116 32.547 32.500 -0.115 0.000 0.724 29 K HN 0.503 nan 8.250 nan 0.000 0.446 30 K N 1.067 121.468 120.400 0.002 0.000 2.097 30 K HA -0.155 4.165 4.320 0.000 0.000 0.206 30 K C 0.924 177.527 176.600 0.006 0.000 1.049 30 K CA 2.058 58.334 56.287 -0.018 0.000 0.933 30 K CB 0.049 32.504 32.500 -0.075 0.000 0.717 30 K HN 0.152 nan 8.250 nan 0.000 0.442 31 D N -1.331 119.091 120.400 0.036 0.000 2.497 31 D HA 0.016 4.656 4.640 0.000 0.000 0.256 31 D C -0.513 175.948 176.300 0.269 0.000 1.273 31 D CA -0.144 53.911 54.000 0.091 0.000 0.812 31 D CB -0.005 40.739 40.800 -0.093 0.000 1.190 31 D HN 0.152 nan 8.370 nan 0.000 0.524 32 D N -0.457 120.106 120.400 0.271 0.000 3.041 32 D HA -0.178 4.463 4.640 0.000 0.000 0.220 32 D C -0.762 175.794 176.300 0.426 0.000 1.157 32 D CA 0.641 54.827 54.000 0.310 0.000 0.876 32 D CB -1.556 39.374 40.800 0.217 0.000 1.107 32 D HN 0.337 nan 8.370 nan 0.000 0.422 33 W N 0.160 121.560 121.300 0.166 0.000 2.126 33 W HA 0.444 5.104 4.660 0.000 0.000 0.346 33 W C 0.812 177.566 176.519 0.393 0.000 1.279 33 W CA -0.254 57.234 57.345 0.237 0.000 1.259 33 W CB 0.547 30.151 29.460 0.240 0.000 1.133 33 W HN -0.256 nan 8.180 nan 0.000 0.592 34 V N 1.786 121.998 119.914 0.496 0.000 2.709 34 V HA 0.157 4.277 4.120 0.000 0.000 0.308 34 V C -0.294 175.759 176.094 -0.068 0.000 1.062 34 V CA -1.622 60.859 62.300 0.302 0.000 0.901 34 V CB 1.799 33.763 31.823 0.236 0.000 1.003 34 V HN 0.458 nan 8.190 nan 0.000 0.425 35 N N 2.740 120.964 118.700 -0.793 0.000 2.406 35 N HA 0.205 4.945 4.740 0.000 0.000 0.269 35 N C 1.257 176.359 175.510 -0.680 0.000 1.210 35 N CA 0.438 52.612 53.050 -1.460 0.000 0.966 35 N CB 1.021 38.078 38.487 -2.383 0.000 1.293 35 N HN 0.881 nan 8.380 nan 0.000 0.491 36 A N 2.747 125.320 122.820 -0.411 0.000 1.978 36 A HA -0.168 4.152 4.320 0.000 0.000 0.220 36 A C 2.079 179.549 177.584 -0.189 0.000 1.170 36 A CA 1.706 53.625 52.037 -0.196 0.000 0.636 36 A CB -0.616 18.320 19.000 -0.106 0.000 0.810 36 A HN 0.698 nan 8.150 nan 0.000 0.448 37 T N -0.556 113.824 114.554 -0.291 0.000 2.746 37 T HA -0.142 4.208 4.350 0.000 0.000 0.267 37 T C 1.776 176.422 174.700 -0.090 0.000 1.039 37 T CA 1.686 63.677 62.100 -0.182 0.000 1.142 37 T CB -0.462 68.281 68.868 -0.209 0.000 0.866 37 T HN 0.669 nan 8.240 nan 0.000 0.444 38 H N 1.070 120.006 119.070 -0.224 0.000 2.321 38 H HA 0.018 4.574 4.556 0.000 0.000 0.300 38 H C 2.334 177.568 175.328 -0.158 0.000 1.087 38 H CA 0.691 56.627 56.048 -0.187 0.000 1.319 38 H CB -0.768 28.873 29.762 -0.202 0.000 1.379 38 H HN 0.234 nan 8.280 nan 0.000 0.501 39 I N 1.000 121.561 120.570 -0.015 0.000 2.151 39 I HA -0.249 3.921 4.170 0.000 0.000 0.243 39 I C 2.689 178.765 176.117 -0.068 0.000 1.080 39 I CA 1.011 62.294 61.300 -0.027 0.000 1.339 39 I CB -1.393 36.638 38.000 0.052 0.000 1.039 39 I HN 0.184 nan 8.210 nan 0.000 0.409 40 L N -0.024 121.168 121.223 -0.051 0.000 2.131 40 L HA -0.225 4.115 4.340 0.000 0.000 0.210 40 L C 2.437 179.224 176.870 -0.138 0.000 1.092 40 L CA 1.350 56.141 54.840 -0.082 0.000 0.759 40 L CB -0.600 41.466 42.059 0.012 0.000 0.903 40 L HN 0.266 nan 8.230 nan 0.000 0.435 41 K N 0.221 120.570 120.400 -0.084 0.000 2.103 41 K HA -0.038 4.282 4.320 0.000 0.000 0.204 41 K C 2.188 178.710 176.600 -0.130 0.000 1.052 41 K CA 1.118 57.355 56.287 -0.083 0.000 0.945 41 K CB -0.238 32.235 32.500 -0.044 0.000 0.722 41 K HN 0.225 nan 8.250 nan 0.000 0.443 42 A N 1.321 124.047 122.820 -0.156 0.000 2.070 42 A HA -0.023 4.298 4.320 0.000 0.000 0.220 42 A C 2.083 179.548 177.584 -0.199 0.000 1.159 42 A CA 1.522 53.450 52.037 -0.182 0.000 0.656 42 A CB -0.442 18.332 19.000 -0.377 0.000 0.800 42 A HN 0.299 nan 8.150 nan 0.000 0.453 43 A N -0.656 121.953 122.820 -0.351 0.000 2.302 43 A HA 0.239 4.559 4.320 0.000 0.000 0.219 43 A C 0.695 177.888 177.584 -0.652 0.000 1.243 43 A CA 0.286 51.993 52.037 -0.550 0.000 0.856 43 A CB -0.492 17.935 19.000 -0.956 0.000 0.893 43 A HN 0.518 nan 8.150 nan 0.000 0.491 44 N N -0.916 117.558 118.700 -0.377 0.000 2.747 44 N HA -0.145 4.595 4.740 0.000 0.000 0.249 44 N C -1.107 174.329 175.510 -0.123 0.000 1.107 44 N CA 0.841 53.770 53.050 -0.202 0.000 0.707 44 N CB -1.522 36.898 38.487 -0.112 0.000 1.054 44 N HN 0.402 nan 8.380 nan 0.000 0.555 45 F N 1.095 120.991 119.950 -0.091 0.000 2.412 45 F HA 0.522 5.049 4.527 0.000 0.000 0.348 45 F C 1.390 177.141 175.800 -0.082 0.000 1.102 45 F CA -1.190 56.744 58.000 -0.110 0.000 1.196 45 F CB 0.504 39.396 39.000 -0.180 0.000 1.144 45 F HN 0.047 nan 8.300 nan 0.000 0.541 46 A N 3.423 126.331 122.820 0.146 0.000 2.346 46 A HA 0.242 4.562 4.320 0.000 0.000 0.252 46 A C 1.665 179.268 177.584 0.031 0.000 1.089 46 A CA -0.274 51.797 52.037 0.056 0.000 0.797 46 A CB 0.227 19.245 19.000 0.030 0.000 1.047 46 A HN 0.932 nan 8.150 nan 0.000 0.494 47 K N 0.474 120.881 120.400 0.011 0.000 2.020 47 K HA -0.185 4.136 4.320 0.000 0.000 0.212 47 K C 1.922 178.512 176.600 -0.017 0.000 1.050 47 K CA 2.231 58.517 56.287 -0.001 0.000 0.929 47 K CB -0.449 32.050 32.500 -0.002 0.000 0.714 47 K HN 0.722 nan 8.250 nan 0.000 0.443 48 A N 0.966 123.772 122.820 -0.024 0.000 1.933 48 A HA -0.194 4.126 4.320 0.000 0.000 0.218 48 A C 2.097 179.642 177.584 -0.065 0.000 1.175 48 A CA 1.905 53.919 52.037 -0.038 0.000 0.628 48 A CB -0.555 18.424 19.000 -0.035 0.000 0.814 48 A HN 0.471 nan 8.150 nan 0.000 0.444 49 K N -0.437 119.914 120.400 -0.082 0.000 2.026 49 K HA -0.144 4.177 4.320 0.000 0.000 0.208 49 K C 2.294 178.799 176.600 -0.157 0.000 1.048 49 K CA 1.346 57.532 56.287 -0.168 0.000 0.929 49 K CB -0.207 32.135 32.500 -0.263 0.000 0.713 49 K HN 0.412 nan 8.250 nan 0.000 0.439 50 R N -0.111 120.346 120.500 -0.072 0.000 2.113 50 R HA -0.151 4.189 4.340 0.000 0.000 0.244 50 R C 2.325 178.591 176.300 -0.056 0.000 1.142 50 R CA 2.310 58.388 56.100 -0.038 0.000 0.953 50 R CB -0.718 29.584 30.300 0.003 0.000 0.860 50 R HN 0.328 nan 8.270 nan 0.000 0.438 51 T N 0.285 114.809 114.554 -0.049 0.000 2.665 51 T HA -0.229 4.121 4.350 0.000 0.000 0.268 51 T C 1.755 176.422 174.700 -0.056 0.000 1.035 51 T CA 1.656 63.728 62.100 -0.047 0.000 1.151 51 T CB -0.258 68.590 68.868 -0.035 0.000 0.862 51 T HN 0.342 nan 8.240 nan 0.000 0.438 52 R N 0.580 121.037 120.500 -0.071 0.000 2.081 52 R HA -0.011 4.330 4.340 0.000 0.000 0.235 52 R C 2.412 178.670 176.300 -0.069 0.000 1.131 52 R CA 1.372 57.429 56.100 -0.071 0.000 0.960 52 R CB -0.406 29.842 30.300 -0.088 0.000 0.856 52 R HN 0.401 nan 8.270 nan 0.000 0.436 53 I N 0.744 121.260 120.570 -0.091 0.000 2.315 53 I HA -0.273 3.897 4.170 0.000 0.000 0.248 53 I C 2.195 178.302 176.117 -0.017 0.000 1.117 53 I CA 0.834 62.104 61.300 -0.050 0.000 1.404 53 I CB -0.183 37.751 38.000 -0.109 0.000 1.071 53 I HN 0.258 nan 8.210 nan 0.000 0.419 54 L N 0.436 121.633 121.223 -0.043 0.000 1.955 54 L HA -0.251 4.089 4.340 0.000 0.000 0.213 54 L C 2.431 179.259 176.870 -0.070 0.000 1.072 54 L CA 1.784 56.588 54.840 -0.061 0.000 0.755 54 L CB -0.613 41.404 42.059 -0.071 0.000 0.888 54 L HN 0.241 nan 8.230 nan 0.000 0.432 55 E N -0.694 119.471 120.200 -0.058 0.000 2.463 55 E HA -0.201 4.149 4.350 0.000 0.000 0.201 55 E C 1.470 178.050 176.600 -0.033 0.000 1.045 55 E CA 0.785 57.157 56.400 -0.047 0.000 0.872 55 E CB 0.327 30.006 29.700 -0.036 0.000 0.797 55 E HN 0.191 nan 8.360 nan 0.000 0.538 56 K N -0.301 120.084 120.400 -0.026 0.000 2.629 56 K HA 0.127 4.447 4.320 0.000 0.000 0.239 56 K C 1.370 177.965 176.600 -0.008 0.000 1.102 56 K CA 0.270 56.550 56.287 -0.012 0.000 1.019 56 K CB -0.220 32.276 32.500 -0.006 0.000 1.481 56 K HN -0.087 nan 8.250 nan 0.000 0.455 57 E N 0.373 120.577 120.200 0.007 0.000 2.024 57 E HA -0.278 4.072 4.350 0.000 0.000 0.236 57 E C 1.821 178.416 176.600 -0.010 0.000 0.995 57 E CA 2.361 58.768 56.400 0.013 0.000 0.904 57 E CB -0.767 28.965 29.700 0.053 0.000 0.823 57 E HN 0.026 nan 8.360 nan 0.000 0.552 58 V N 1.157 121.056 119.914 -0.026 0.000 2.282 58 V HA -0.264 3.856 4.120 0.000 0.000 0.249 58 V C 2.510 178.527 176.094 -0.129 0.000 1.057 58 V CA 1.862 64.122 62.300 -0.066 0.000 1.032 58 V CB -0.611 31.157 31.823 -0.091 0.000 0.645 58 V HN 0.272 nan 8.190 nan 0.000 0.447 59 L N -0.177 120.925 121.223 -0.202 0.000 2.549 59 L HA -0.081 4.259 4.340 0.000 0.000 0.229 59 L C 2.215 179.104 176.870 0.032 0.000 1.158 59 L CA 1.028 55.705 54.840 -0.272 0.000 0.842 59 L CB -0.392 41.552 42.059 -0.192 0.000 0.952 59 L HN 0.324 nan 8.230 nan 0.000 0.452 60 K N -1.068 119.355 120.400 0.037 0.000 2.393 60 K HA 0.170 4.490 4.320 0.000 0.000 0.193 60 K C 0.552 177.203 176.600 0.085 0.000 1.026 60 K CA 0.206 56.533 56.287 0.066 0.000 1.064 60 K CB 0.548 33.066 32.500 0.031 0.000 0.833 60 K HN 0.124 nan 8.250 nan 0.000 0.521 61 E N 0.699 120.963 120.200 0.107 0.000 2.518 61 E HA 0.284 4.634 4.350 0.000 0.000 0.241 61 E C -0.595 176.107 176.600 0.170 0.000 0.899 61 E CA -0.755 55.698 56.400 0.089 0.000 0.888 61 E CB 0.773 30.487 29.700 0.024 0.000 1.426 61 E HN -0.216 nan 8.360 nan 0.000 0.401 62 T N 1.844 116.436 114.554 0.064 0.000 2.916 62 T HA 0.335 4.685 4.350 0.000 0.000 0.303 62 T C -0.035 174.703 174.700 0.063 0.000 1.025 62 T CA 0.152 62.277 62.100 0.043 0.000 1.142 62 T CB -0.069 68.781 68.868 -0.030 0.000 0.947 62 T HN 0.466 nan 8.240 nan 0.000 0.544 63 H N 0.359 119.498 119.070 0.116 0.000 2.868 63 H HA 0.440 4.996 4.556 0.000 0.000 0.278 63 H C -1.673 173.920 175.328 0.442 0.000 1.454 63 H CA -0.927 55.247 56.048 0.210 0.000 1.145 63 H CB 1.244 31.065 29.762 0.099 0.000 1.808 63 H HN 0.610 nan 8.280 nan 0.000 0.500 64 E N 1.195 121.758 120.200 0.605 0.000 2.290 64 E HA 0.292 4.642 4.350 0.000 0.000 0.274 64 E C -1.483 175.416 176.600 0.498 0.000 0.889 64 E CA -0.797 55.839 56.400 0.393 0.000 0.760 64 E CB 2.616 32.494 29.700 0.297 0.000 1.206 64 E HN 0.517 nan 8.360 nan 0.000 0.419 65 K N 4.271 124.904 120.400 0.389 0.000 2.296 65 K HA 0.269 4.589 4.320 0.000 0.000 0.257 65 K C -1.232 175.512 176.600 0.241 0.000 1.088 65 K CA -0.497 55.973 56.287 0.305 0.000 0.980 65 K CB 0.857 33.508 32.500 0.250 0.000 1.430 65 K HN 0.242 nan 8.250 nan 0.000 0.441 66 V N 3.735 123.824 119.914 0.293 0.000 2.405 66 V HA 0.244 4.365 4.120 0.000 0.000 0.264 66 V C 0.223 176.440 176.094 0.205 0.000 1.048 66 V CA 0.055 62.512 62.300 0.261 0.000 0.966 66 V CB 0.574 32.599 31.823 0.336 0.000 1.015 66 V HN 0.809 nan 8.190 nan 0.000 0.477 67 Q N 3.051 122.948 119.800 0.162 0.000 2.330 67 Q HA 0.634 4.974 4.340 0.000 0.000 0.269 67 Q C 0.621 176.693 176.000 0.120 0.000 1.022 67 Q CA -0.158 55.721 55.803 0.128 0.000 0.796 67 Q CB 1.922 30.719 28.738 0.097 0.000 1.271 67 Q HN 1.484 nan 8.270 nan 0.000 0.450 68 G N -0.332 108.538 108.800 0.117 0.000 2.370 68 G HA2 0.298 4.258 3.960 0.000 0.000 0.174 68 G HA3 0.298 4.258 3.960 0.000 0.000 0.174 68 G C 0.571 175.528 174.900 0.095 0.000 1.002 68 G CA 0.667 45.823 45.100 0.094 0.000 0.730 68 G HN 1.775 nan 8.290 nan 0.000 0.497 69 G N -0.473 108.409 108.800 0.137 0.000 3.310 69 G HA2 0.531 4.492 3.960 0.000 0.000 0.174 69 G HA3 0.531 4.492 3.960 0.000 0.000 0.174 69 G C -0.569 174.419 174.900 0.146 0.000 1.097 69 G CA -0.780 44.405 45.100 0.142 0.000 0.795 69 G HN 0.399 nan 8.290 nan 0.000 0.670 70 F N 2.429 122.471 119.950 0.154 0.000 2.593 70 F HA 0.271 4.798 4.527 0.000 0.000 0.393 70 F C 1.915 177.804 175.800 0.149 0.000 1.037 70 F CA 1.056 59.152 58.000 0.159 0.000 1.195 70 F CB 1.171 40.303 39.000 0.219 0.000 1.034 70 F HN 0.417 nan 8.300 nan 0.000 0.552 71 G N 4.502 113.348 108.800 0.077 0.000 2.547 71 G HA2 -0.360 3.601 3.960 0.000 0.000 0.221 71 G HA3 -0.360 3.601 3.960 0.000 0.000 0.221 71 G C 1.336 176.341 174.900 0.176 0.000 1.140 71 G CA 1.317 46.477 45.100 0.101 0.000 0.760 71 G HN 0.738 nan 8.290 nan 0.000 0.583 72 K N -1.124 119.417 120.400 0.236 0.000 2.404 72 K HA 0.301 4.621 4.320 0.000 0.000 0.194 72 K C 1.742 178.447 176.600 0.175 0.000 1.023 72 K CA 0.011 56.373 56.287 0.124 0.000 1.094 72 K CB -0.009 32.498 32.500 0.013 0.000 0.841 72 K HN 0.370 nan 8.250 nan 0.000 0.523 73 Y N 1.726 122.091 120.300 0.108 0.000 2.441 73 Y HA 0.181 4.731 4.550 0.000 0.000 0.288 73 Y C 0.640 176.773 175.900 0.388 0.000 1.118 73 Y CA 0.099 58.348 58.100 0.248 0.000 1.215 73 Y CB 0.409 38.994 38.460 0.210 0.000 1.118 73 Y HN 0.031 nan 8.280 nan 0.000 0.547 74 Q N 0.612 120.595 119.800 0.305 0.000 2.469 74 Q HA 0.334 4.674 4.340 0.000 0.000 0.279 74 Q C 0.194 176.212 176.000 0.030 0.000 1.097 74 Q CA 1.331 57.260 55.803 0.210 0.000 0.951 74 Q CB 0.160 28.995 28.738 0.162 0.000 1.297 74 Q HN 0.609 nan 8.270 nan 0.000 0.465 75 G N -0.055 108.769 108.800 0.039 0.000 2.343 75 G HA2 -0.119 3.841 3.960 0.000 0.000 0.465 75 G HA3 -0.119 3.841 3.960 0.000 0.000 0.465 75 G C -1.140 173.729 174.900 -0.052 0.000 1.282 75 G CA -0.864 44.174 45.100 -0.104 0.000 0.996 75 G HN 0.484 nan 8.290 nan 0.000 0.521 76 T N 1.085 115.551 114.554 -0.146 0.000 2.728 76 T HA 0.506 4.856 4.350 0.000 0.000 0.296 76 T C -0.662 173.988 174.700 -0.084 0.000 0.940 76 T CA 0.411 62.503 62.100 -0.013 0.000 1.013 76 T CB 0.301 69.137 68.868 -0.053 0.000 0.912 76 T HN 0.436 nan 8.240 nan 0.000 0.484 77 W N 3.272 124.640 121.300 0.113 0.000 2.551 77 W HA 0.613 5.273 4.660 0.000 0.000 0.330 77 W C -0.195 176.472 176.519 0.246 0.000 1.063 77 W CA -0.643 56.810 57.345 0.182 0.000 1.222 77 W CB 1.220 30.846 29.460 0.276 0.000 1.349 77 W HN 0.512 nan 8.180 nan 0.000 0.536 78 V N 0.633 120.656 119.914 0.181 0.000 3.078 78 V HA 0.680 4.800 4.120 0.000 0.000 0.311 78 V C -2.787 172.769 176.094 -0.896 0.000 1.138 78 V CA -3.563 58.471 62.300 -0.444 0.000 1.007 78 V CB 1.626 33.300 31.823 -0.248 0.000 1.045 78 V HN 0.291 nan 8.190 nan 0.000 0.432 79 P HA 0.032 nan 4.420 nan 0.000 0.266 79 P C 0.787 177.805 177.300 -0.470 0.000 1.186 79 P CA 0.049 62.466 63.100 -1.138 0.000 0.767 79 P CB 0.410 31.680 31.700 -0.716 0.000 0.820 80 L N 3.635 124.709 121.223 -0.249 0.000 2.051 80 L HA -0.252 4.089 4.340 0.000 0.000 0.214 80 L C 1.965 178.652 176.870 -0.306 0.000 1.076 80 L CA 2.168 56.866 54.840 -0.237 0.000 0.758 80 L CB -1.347 40.632 42.059 -0.133 0.000 0.890 80 L HN 0.485 nan 8.230 nan 0.000 0.433 81 N N -0.213 118.356 118.700 -0.219 0.000 2.244 81 N HA -0.213 4.527 4.740 0.000 0.000 0.183 81 N C 1.878 177.280 175.510 -0.179 0.000 1.016 81 N CA 2.099 55.042 53.050 -0.178 0.000 0.866 81 N CB -0.715 37.700 38.487 -0.120 0.000 0.980 81 N HN 0.528 nan 8.380 nan 0.000 0.430 82 I N 0.787 121.236 120.570 -0.202 0.000 2.617 82 I HA -0.042 4.128 4.170 0.000 0.000 0.256 82 I C 2.523 178.557 176.117 -0.138 0.000 1.167 82 I CA 0.660 61.863 61.300 -0.161 0.000 1.469 82 I CB -0.188 37.703 38.000 -0.182 0.000 1.098 82 I HN 0.177 nan 8.210 nan 0.000 0.436 83 A N 1.079 123.779 122.820 -0.199 0.000 1.872 83 A HA -0.176 4.144 4.320 0.000 0.000 0.214 83 A C 2.290 179.835 177.584 -0.064 0.000 1.187 83 A CA 1.346 53.307 52.037 -0.128 0.000 0.614 83 A CB -0.333 18.558 19.000 -0.182 0.000 0.826 83 A HN 0.243 nan 8.150 nan 0.000 0.442 84 K N -0.598 119.621 120.400 -0.302 0.000 2.032 84 K HA -0.240 4.080 4.320 0.000 0.000 0.209 84 K C 2.380 179.047 176.600 0.112 0.000 1.048 84 K CA 1.851 58.144 56.287 0.010 0.000 0.927 84 K CB -0.198 32.248 32.500 -0.089 0.000 0.712 84 K HN 0.618 nan 8.250 nan 0.000 0.441 85 Q N 0.606 120.396 119.800 -0.015 0.000 2.014 85 Q HA -0.213 4.127 4.340 0.000 0.000 0.207 85 Q C 2.117 178.115 176.000 -0.003 0.000 0.993 85 Q CA 1.559 57.342 55.803 -0.033 0.000 0.850 85 Q CB -0.151 28.549 28.738 -0.063 0.000 0.916 85 Q HN 0.153 nan 8.270 nan 0.000 0.417 86 L N 0.248 121.492 121.223 0.035 0.000 2.013 86 L HA -0.228 4.112 4.340 0.000 0.000 0.212 86 L C 2.200 179.166 176.870 0.160 0.000 1.073 86 L CA 2.350 57.245 54.840 0.093 0.000 0.753 86 L CB -1.016 41.143 42.059 0.166 0.000 0.890 86 L HN 0.309 nan 8.230 nan 0.000 0.432 87 A N -1.205 121.762 122.820 0.245 0.000 1.883 87 A HA -0.278 4.042 4.320 0.000 0.000 0.217 87 A C 2.280 180.002 177.584 0.230 0.000 1.186 87 A CA 1.862 54.069 52.037 0.283 0.000 0.624 87 A CB -0.714 18.521 19.000 0.392 0.000 0.822 87 A HN 0.510 nan 8.150 nan 0.000 0.444 88 E N -0.130 120.193 120.200 0.204 0.000 2.110 88 E HA -0.178 4.172 4.350 0.000 0.000 0.193 88 E C 2.045 178.623 176.600 -0.038 0.000 0.988 88 E CA 1.500 57.944 56.400 0.073 0.000 0.804 88 E CB -0.135 29.530 29.700 -0.059 0.000 0.745 88 E HN 0.558 nan 8.360 nan 0.000 0.458 89 K N -0.705 119.611 120.400 -0.140 0.000 2.097 89 K HA -0.124 4.196 4.320 0.000 0.000 0.206 89 K C 0.275 176.579 176.600 -0.494 0.000 1.049 89 K CA 1.025 57.080 56.287 -0.387 0.000 0.933 89 K CB -0.040 32.080 32.500 -0.633 0.000 0.717 89 K HN 0.173 nan 8.250 nan 0.000 0.442 90 F N 1.601 121.602 119.950 0.086 0.000 2.750 90 F HA 0.136 4.663 4.527 0.000 0.000 0.297 90 F C 0.138 175.957 175.800 0.031 0.000 1.138 90 F CA -0.323 57.727 58.000 0.084 0.000 1.346 90 F CB -0.123 38.937 39.000 0.100 0.000 0.965 90 F HN -0.075 nan 8.300 nan 0.000 0.514 91 S N -0.948 114.834 115.700 0.136 0.000 3.229 91 S HA -0.197 4.273 4.470 0.000 0.000 0.319 91 S C 0.309 174.965 174.600 0.094 0.000 0.897 91 S CA 0.464 58.729 58.200 0.108 0.000 1.333 91 S CB -1.829 61.419 63.200 0.080 0.000 0.914 91 S HN 0.236 nan 8.310 nan 0.000 0.498 92 V N 1.293 121.268 119.914 0.102 0.000 3.276 92 V HA 0.195 4.315 4.120 0.000 0.000 0.319 92 V C 1.175 177.264 176.094 -0.009 0.000 1.476 92 V CA 0.165 62.478 62.300 0.022 0.000 1.097 92 V CB -0.205 31.610 31.823 -0.013 0.000 0.988 92 V HN 0.799 nan 8.190 nan 0.000 0.473 93 Y N 1.259 121.557 120.300 -0.005 0.000 2.200 93 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 93 Y C 2.074 177.940 175.900 -0.057 0.000 1.137 93 Y CA 2.252 60.352 58.100 0.002 0.000 1.163 93 Y CB 0.265 38.763 38.460 0.064 0.000 0.988 93 Y HN 0.346 nan 8.280 nan 0.000 0.518 94 D N -0.234 120.170 120.400 0.008 0.000 2.183 94 D HA -0.147 4.493 4.640 0.000 0.000 0.203 94 D C 1.923 178.131 176.300 -0.153 0.000 0.969 94 D CA 1.280 55.241 54.000 -0.064 0.000 0.842 94 D CB -0.200 40.636 40.800 0.059 0.000 0.957 94 D HN 0.579 nan 8.370 nan 0.000 0.484 95 Q N -0.211 119.525 119.800 -0.106 0.000 2.245 95 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 95 Q C 1.857 177.770 176.000 -0.144 0.000 0.955 95 Q CA 0.591 56.381 55.803 -0.021 0.000 0.870 95 Q CB 0.236 29.071 28.738 0.162 0.000 0.945 95 Q HN 0.299 nan 8.270 nan 0.000 0.461 96 L N -0.607 120.364 121.223 -0.420 0.000 2.640 96 L HA 0.152 4.492 4.340 0.000 0.000 0.230 96 L C 2.455 178.724 176.870 -1.002 0.000 1.123 96 L CA 0.172 54.614 54.840 -0.663 0.000 0.900 96 L CB -0.536 41.028 42.059 -0.825 0.000 1.146 96 L HN 0.070 nan 8.230 nan 0.000 0.484 97 K N 1.610 121.498 120.400 -0.854 0.000 2.052 97 K HA -0.195 4.125 4.320 0.000 0.000 0.215 97 K C 0.035 176.365 176.600 -0.451 0.000 1.053 97 K CA 2.306 58.212 56.287 -0.636 0.000 0.934 97 K CB -2.617 29.610 32.500 -0.454 0.000 0.717 97 K HN 0.318 nan 8.250 nan 0.000 0.450 98 P HA -0.168 nan 4.420 nan 0.000 0.215 98 P C 1.685 178.698 177.300 -0.478 0.000 1.157 98 P CA 1.262 64.062 63.100 -0.500 0.000 0.874 98 P CB -0.155 31.128 31.700 -0.695 0.000 0.790 99 L N -1.685 119.169 121.223 -0.615 0.000 2.056 99 L HA 0.030 4.371 4.340 0.000 0.000 0.207 99 L C 1.240 178.098 176.870 -0.021 0.000 1.078 99 L CA 1.293 55.965 54.840 -0.279 0.000 0.749 99 L CB -1.149 40.816 42.059 -0.155 0.000 0.901 99 L HN -0.288 nan 8.230 nan 0.000 0.433 100 F N 0.000 119.855 119.950 -0.158 0.000 2.286 100 F HA 0.000 4.527 4.527 0.000 0.000 0.279 100 F CA 0.000 57.950 58.000 -0.084 0.000 1.383 100 F CB 0.000 38.955 39.000 -0.076 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574