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 3lel_1_M DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKKT 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.599 176.600 -0.002 0.000 0.988 15 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 15 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 16 T N 0.467 115.022 114.554 0.001 0.000 2.909 16 T HA 0.315 4.665 4.350 -0.000 0.000 0.289 16 T C 1.184 175.886 174.700 0.003 0.000 1.005 16 T CA -0.710 61.391 62.100 0.002 0.000 1.084 16 T CB 1.446 70.318 68.868 0.006 0.000 0.975 16 T HN 0.626 nan 8.240 nan 0.000 0.509 17 R N 1.344 121.844 120.500 0.000 0.000 2.139 17 R HA -0.104 4.235 4.340 -0.000 0.000 0.243 17 R C 2.635 178.946 176.300 0.018 0.000 1.145 17 R CA 1.558 57.659 56.100 0.003 0.000 0.976 17 R CB -0.580 29.716 30.300 -0.007 0.000 0.866 17 R HN 0.699 nan 8.270 nan 0.000 0.449 18 S N 0.579 116.296 115.700 0.027 0.000 2.348 18 S HA -0.163 4.307 4.470 -0.000 0.000 0.221 18 S C 2.172 176.793 174.600 0.035 0.000 1.033 18 S CA 1.780 60.006 58.200 0.044 0.000 1.010 18 S CB -0.250 62.980 63.200 0.050 0.000 0.891 18 S HN 0.522 nan 8.310 nan 0.000 0.442 19 S N 2.160 117.875 115.700 0.025 0.000 2.368 19 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 19 S C 1.839 176.446 174.600 0.012 0.000 1.029 19 S CA 1.156 59.368 58.200 0.019 0.000 0.988 19 S CB -0.482 62.726 63.200 0.014 0.000 0.838 19 S HN 0.429 nan 8.310 nan 0.000 0.462 20 R N 1.884 122.390 120.500 0.009 0.000 2.117 20 R HA -0.007 4.333 4.340 -0.000 0.000 0.243 20 R C 1.874 178.175 176.300 0.002 0.000 1.143 20 R CA 1.462 57.565 56.100 0.004 0.000 0.968 20 R CB -0.628 29.672 30.300 0.001 0.000 0.863 20 R HN 0.545 nan 8.270 nan 0.000 0.444 21 A N -0.510 122.314 122.820 0.006 0.000 2.379 21 A HA 0.316 4.636 4.320 -0.000 0.000 0.236 21 A C 0.774 178.357 177.584 -0.001 0.000 1.272 21 A CA 0.287 52.324 52.037 0.000 0.000 0.886 21 A CB -0.068 18.934 19.000 0.003 0.000 0.962 21 A HN 0.488 nan 8.150 nan 0.000 0.504 22 G N -0.138 108.666 108.800 0.006 0.000 2.359 22 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.298 22 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.298 22 G C -0.347 174.564 174.900 0.017 0.000 1.030 22 G CA 0.639 45.744 45.100 0.008 0.000 1.149 22 G HN 0.601 nan 8.290 nan 0.000 0.512 23 L N -0.573 120.671 121.223 0.036 0.000 2.455 23 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 23 L C 1.130 178.061 176.870 0.100 0.000 0.968 23 L CA -1.275 53.602 54.840 0.062 0.000 0.827 23 L CB 1.750 43.847 42.059 0.065 0.000 1.317 23 L HN 0.080 nan 8.230 nan 0.000 0.407 24 Q N 1.440 121.326 119.800 0.144 0.000 2.046 24 Q HA 0.054 4.393 4.340 -0.000 0.000 0.200 24 Q C 0.286 176.427 176.000 0.235 0.000 0.975 24 Q CA 1.290 57.201 55.803 0.180 0.000 0.836 24 Q CB -0.028 28.842 28.738 0.220 0.000 0.896 24 Q HN 0.352 nan 8.270 nan 0.000 0.428 25 F N 2.619 122.582 119.950 0.022 0.000 2.545 25 F HA 0.058 4.585 4.527 -0.000 0.000 0.348 25 F C -1.595 174.221 175.800 0.026 0.000 1.163 25 F CA -2.084 55.931 58.000 0.025 0.000 1.331 25 F CB -0.080 38.939 39.000 0.032 0.000 1.138 25 F HN -0.019 nan 8.300 nan 0.000 0.602 26 P HA 0.113 nan 4.420 nan 0.000 0.280 26 P C 0.578 177.936 177.300 0.096 0.000 1.386 26 P CA 0.037 63.168 63.100 0.052 0.000 0.899 26 P CB 0.858 32.548 31.700 -0.015 0.000 1.098 27 V N 4.001 123.974 119.914 0.098 0.000 2.392 27 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 27 V C 2.696 178.852 176.094 0.103 0.000 1.059 27 V CA 2.723 65.085 62.300 0.104 0.000 1.051 27 V CB -1.560 30.308 31.823 0.075 0.000 0.658 27 V HN 0.605 nan 8.190 nan 0.000 0.455 28 G N -0.237 108.602 108.800 0.066 0.000 2.459 28 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.217 28 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.217 28 G C 1.700 176.657 174.900 0.095 0.000 1.183 28 G CA 1.171 46.309 45.100 0.062 0.000 0.776 28 G HN 0.450 nan 8.290 nan 0.000 0.552 29 R N -0.273 120.269 120.500 0.070 0.000 2.073 29 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 29 R C 2.727 179.079 176.300 0.086 0.000 1.134 29 R CA 1.646 57.783 56.100 0.062 0.000 0.952 29 R CB -0.521 29.795 30.300 0.027 0.000 0.850 29 R HN 0.238 nan 8.270 nan 0.000 0.433 30 V N 0.580 120.556 119.914 0.104 0.000 2.287 30 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 30 V C 2.455 178.613 176.094 0.107 0.000 1.053 30 V CA 2.180 64.544 62.300 0.107 0.000 1.027 30 V CB -0.845 31.055 31.823 0.127 0.000 0.646 30 V HN 0.529 nan 8.190 nan 0.000 0.447 31 H N 0.010 119.111 119.070 0.051 0.000 2.457 31 H HA -0.088 4.467 4.556 -0.000 0.000 0.294 31 H C 2.546 177.902 175.328 0.047 0.000 1.064 31 H CA 1.766 57.842 56.048 0.046 0.000 1.330 31 H CB 0.185 29.972 29.762 0.041 0.000 1.395 31 H HN 0.311 nan 8.280 nan 0.000 0.541 32 R N -0.049 120.547 120.500 0.161 0.000 2.055 32 R HA -0.031 4.309 4.340 -0.000 0.000 0.228 32 R C 2.763 179.098 176.300 0.059 0.000 1.143 32 R CA 0.958 57.123 56.100 0.108 0.000 0.945 32 R CB -0.039 30.317 30.300 0.093 0.000 0.841 32 R HN 0.249 nan 8.270 nan 0.000 0.429 33 L N 0.840 122.103 121.223 0.066 0.000 2.127 33 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 33 L C 2.323 179.263 176.870 0.117 0.000 1.089 33 L CA 1.022 55.912 54.840 0.083 0.000 0.757 33 L CB -0.389 41.723 42.059 0.088 0.000 0.899 33 L HN 0.270 nan 8.230 nan 0.000 0.434 34 L N -0.662 120.601 121.223 0.066 0.000 2.083 34 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 34 L C 2.816 179.736 176.870 0.084 0.000 1.083 34 L CA 1.268 56.156 54.840 0.081 0.000 0.752 34 L CB -0.399 41.624 42.059 -0.059 0.000 0.899 34 L HN 0.205 nan 8.230 nan 0.000 0.433 35 R N -0.410 120.088 120.500 -0.003 0.000 2.119 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.222 35 R C 2.246 178.554 176.300 0.014 0.000 1.088 35 R CA 0.760 56.857 56.100 -0.006 0.000 0.984 35 R CB -0.111 30.176 30.300 -0.021 0.000 0.884 35 R HN 0.259 nan 8.270 nan 0.000 0.447 36 K N 0.287 120.703 120.400 0.027 0.000 2.103 36 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 36 K C 1.913 178.499 176.600 -0.023 0.000 1.052 36 K CA 1.197 57.490 56.287 0.010 0.000 0.945 36 K CB -0.073 32.441 32.500 0.024 0.000 0.722 36 K HN 0.221 nan 8.250 nan 0.000 0.443 37 G N 0.373 109.174 108.800 0.000 0.000 2.625 37 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.214 37 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.214 37 G C 0.017 174.643 174.900 -0.455 0.000 1.132 37 G CA 0.429 45.411 45.100 -0.196 0.000 0.782 37 G HN 0.603 nan 8.290 nan 0.000 0.538 38 N N -1.665 116.919 118.700 -0.194 0.000 2.727 38 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 38 N C 0.575 175.971 175.510 -0.190 0.000 1.048 38 N CA 0.236 53.190 53.050 -0.160 0.000 0.714 38 N CB -0.847 37.549 38.487 -0.151 0.000 0.959 38 N HN 0.535 nan 8.380 nan 0.000 0.544 39 Y N -0.708 119.578 120.300 -0.023 0.000 2.337 39 Y HA 0.201 4.751 4.550 -0.000 0.000 0.293 39 Y C 1.444 177.330 175.900 -0.024 0.000 1.123 39 Y CA 1.144 59.230 58.100 -0.023 0.000 1.201 39 Y CB 0.381 38.825 38.460 -0.026 0.000 1.011 39 Y HN 0.358 nan 8.280 nan 0.000 0.545 40 A N -1.072 121.817 122.820 0.115 0.000 2.583 40 A HA 0.473 4.793 4.320 -0.000 0.000 0.289 40 A C 0.450 178.048 177.584 0.025 0.000 1.151 40 A CA -0.512 51.557 52.037 0.054 0.000 0.695 40 A CB 0.873 19.900 19.000 0.045 0.000 1.290 40 A HN -0.000 nan 8.150 nan 0.000 0.419 41 E N 0.052 120.261 120.200 0.014 0.000 2.031 41 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 41 E C 0.512 177.117 176.600 0.008 0.000 0.994 41 E CA 1.604 58.009 56.400 0.008 0.000 0.800 41 E CB 0.014 29.718 29.700 0.007 0.000 0.752 41 E HN 0.523 nan 8.360 nan 0.000 0.447 42 R N -1.184 119.321 120.500 0.009 0.000 2.750 42 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 42 R C -1.466 174.833 176.300 -0.002 0.000 0.972 42 R CA -0.811 55.294 56.100 0.008 0.000 0.912 42 R CB 2.600 32.909 30.300 0.015 0.000 1.187 42 R HN -0.149 nan 8.270 nan 0.000 0.464 43 V N 2.076 121.980 119.914 -0.017 0.000 2.349 43 V HA 0.406 4.525 4.120 -0.000 0.000 0.284 43 V C 0.644 176.744 176.094 0.009 0.000 1.014 43 V CA -0.907 61.359 62.300 -0.056 0.000 0.826 43 V CB 1.392 33.097 31.823 -0.197 0.000 1.009 43 V HN 0.964 nan 8.190 nan 0.000 0.431 44 G N 2.992 111.813 108.800 0.035 0.000 2.664 44 G HA2 0.371 4.331 3.960 -0.000 0.000 0.242 44 G HA3 0.371 4.331 3.960 -0.000 0.000 0.242 44 G C 1.070 176.059 174.900 0.149 0.000 1.225 44 G CA 0.227 45.375 45.100 0.079 0.000 0.849 44 G HN 0.995 nan 8.290 nan 0.000 0.581 45 A N 0.297 123.200 122.820 0.139 0.000 2.014 45 A HA 0.166 4.485 4.320 -0.000 0.000 0.218 45 A C 2.492 180.152 177.584 0.127 0.000 1.163 45 A CA 1.949 54.071 52.037 0.142 0.000 0.652 45 A CB -0.604 18.438 19.000 0.070 0.000 0.808 45 A HN 0.940 nan 8.150 nan 0.000 0.449 46 G N -0.227 108.637 108.800 0.106 0.000 2.404 46 G HA2 0.062 4.022 3.960 -0.000 0.000 0.214 46 G HA3 0.062 4.022 3.960 -0.000 0.000 0.214 46 G C 1.789 176.772 174.900 0.139 0.000 1.189 46 G CA 1.338 46.505 45.100 0.110 0.000 0.789 46 G HN 0.731 nan 8.290 nan 0.000 0.533 47 A N 2.112 124.997 122.820 0.107 0.000 1.882 47 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 47 A C 1.008 178.657 177.584 0.107 0.000 1.253 47 A CA 2.734 54.816 52.037 0.074 0.000 0.664 47 A CB -1.607 17.399 19.000 0.010 0.000 0.838 47 A HN 0.435 nan 8.150 nan 0.000 0.460 48 P HA -0.077 nan 4.420 nan 0.000 0.218 48 P C 1.609 178.995 177.300 0.142 0.000 1.149 48 P CA 1.566 64.749 63.100 0.139 0.000 0.817 48 P CB -0.265 31.568 31.700 0.222 0.000 0.785 49 V N -0.811 119.187 119.914 0.139 0.000 2.270 49 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 49 V C 2.607 178.769 176.094 0.113 0.000 1.043 49 V CA 1.629 63.991 62.300 0.104 0.000 1.014 49 V CB -1.467 30.400 31.823 0.074 0.000 0.645 49 V HN -0.010 nan 8.190 nan 0.000 0.447 50 Y N -0.092 120.218 120.300 0.016 0.000 2.070 50 Y HA -0.327 4.223 4.550 -0.000 0.000 0.280 50 Y C 2.460 178.357 175.900 -0.006 0.000 1.148 50 Y CA 1.989 60.088 58.100 -0.002 0.000 1.125 50 Y CB -0.123 38.333 38.460 -0.006 0.000 0.975 50 Y HN 0.211 nan 8.280 nan 0.000 0.492 51 L N 0.684 122.066 121.223 0.266 0.000 1.970 51 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 51 L C 2.508 179.443 176.870 0.109 0.000 1.071 51 L CA 2.304 57.230 54.840 0.143 0.000 0.751 51 L CB -1.549 40.542 42.059 0.054 0.000 0.889 51 L HN 0.289 nan 8.230 nan 0.000 0.432 52 A N -0.597 122.291 122.820 0.113 0.000 1.948 52 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 52 A C 2.446 180.006 177.584 -0.040 0.000 1.177 52 A CA 2.235 54.340 52.037 0.113 0.000 0.636 52 A CB -1.248 17.870 19.000 0.197 0.000 0.815 52 A HN 0.655 nan 8.150 nan 0.000 0.449 53 A N -0.574 122.243 122.820 -0.005 0.000 1.908 53 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 53 A C 2.226 179.780 177.584 -0.051 0.000 1.181 53 A CA 1.921 53.925 52.037 -0.056 0.000 0.627 53 A CB -0.940 18.020 19.000 -0.065 0.000 0.818 53 A HN 0.474 nan 8.150 nan 0.000 0.445 54 V N 0.195 120.128 119.914 0.031 0.000 2.358 54 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 54 V C 2.543 178.636 176.094 -0.002 0.000 1.047 54 V CA 1.817 64.166 62.300 0.082 0.000 1.035 54 V CB -0.879 31.025 31.823 0.135 0.000 0.658 54 V HN 0.553 nan 8.190 nan 0.000 0.452 55 L N -0.137 121.021 121.223 -0.107 0.000 1.994 55 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 55 L C 2.645 179.171 176.870 -0.573 0.000 1.071 55 L CA 2.107 56.812 54.840 -0.226 0.000 0.745 55 L CB -0.705 41.294 42.059 -0.100 0.000 0.892 55 L HN 0.390 nan 8.230 nan 0.000 0.431 56 E N -0.315 119.329 120.200 -0.926 0.000 2.085 56 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 56 E C 2.196 178.599 176.600 -0.328 0.000 0.994 56 E CA 1.650 57.488 56.400 -0.937 0.000 0.801 56 E CB -0.180 29.142 29.700 -0.630 0.000 0.743 56 E HN 0.424 nan 8.360 nan 0.000 0.453 57 Y N 1.145 121.290 120.300 -0.258 0.000 2.097 57 Y HA -0.220 4.329 4.550 -0.000 0.000 0.282 57 Y C 1.971 177.807 175.900 -0.107 0.000 1.152 57 Y CA 1.788 59.805 58.100 -0.139 0.000 1.136 57 Y CB -0.544 37.859 38.460 -0.095 0.000 0.975 57 Y HN 0.016 nan 8.280 nan 0.000 0.498 58 L N -0.735 120.292 121.223 -0.328 0.000 2.083 58 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 58 L C 2.347 179.060 176.870 -0.260 0.000 1.083 58 L CA 1.820 56.447 54.840 -0.356 0.000 0.752 58 L CB -0.949 41.036 42.059 -0.124 0.000 0.899 58 L HN 0.235 nan 8.230 nan 0.000 0.433 59 T N -0.073 114.367 114.554 -0.190 0.000 2.720 59 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 59 T C 1.977 176.623 174.700 -0.091 0.000 1.037 59 T CA 1.494 63.548 62.100 -0.077 0.000 1.144 59 T CB -0.256 68.624 68.868 0.020 0.000 0.864 59 T HN 0.476 nan 8.240 nan 0.000 0.444 60 A N 1.396 124.124 122.820 -0.154 0.000 1.855 60 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 60 A C 2.217 179.698 177.584 -0.172 0.000 1.191 60 A CA 1.900 53.864 52.037 -0.122 0.000 0.613 60 A CB -0.738 18.208 19.000 -0.089 0.000 0.829 60 A HN 0.446 nan 8.150 nan 0.000 0.442 61 E N 0.158 120.147 120.200 -0.352 0.000 2.114 61 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 61 E C 1.668 178.162 176.600 -0.177 0.000 1.008 61 E CA 1.769 57.967 56.400 -0.337 0.000 0.810 61 E CB -0.389 28.938 29.700 -0.623 0.000 0.739 61 E HN 0.629 nan 8.360 nan 0.000 0.456 62 I N -0.751 119.727 120.570 -0.154 0.000 2.277 62 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 62 I C 2.013 178.104 176.117 -0.042 0.000 1.094 62 I CA 0.663 61.915 61.300 -0.080 0.000 1.393 62 I CB 0.020 37.983 38.000 -0.061 0.000 1.078 62 I HN 0.143 nan 8.210 nan 0.000 0.417 63 L N 0.821 122.021 121.223 -0.037 0.000 2.079 63 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 63 L C 2.496 179.356 176.870 -0.016 0.000 1.081 63 L CA 1.643 56.476 54.840 -0.011 0.000 0.752 63 L CB -0.683 41.376 42.059 0.000 0.000 0.896 63 L HN 0.360 nan 8.230 nan 0.000 0.433 64 E N 0.981 121.161 120.200 -0.034 0.000 2.007 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 64 E C 2.079 178.665 176.600 -0.023 0.000 0.999 64 E CA 1.629 58.012 56.400 -0.027 0.000 0.811 64 E CB -0.409 29.270 29.700 -0.034 0.000 0.762 64 E HN 0.393 nan 8.360 nan 0.000 0.450 65 L N 0.072 121.280 121.223 -0.025 0.000 2.275 65 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 65 L C 2.478 179.343 176.870 -0.009 0.000 1.119 65 L CA 0.942 55.772 54.840 -0.016 0.000 0.790 65 L CB -0.508 41.541 42.059 -0.016 0.000 0.919 65 L HN 0.236 nan 8.230 nan 0.000 0.443 66 A N 0.421 123.241 122.820 -0.001 0.000 1.898 66 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 66 A C 2.451 180.025 177.584 -0.016 0.000 1.183 66 A CA 1.283 53.333 52.037 0.022 0.000 0.622 66 A CB -1.122 17.907 19.000 0.048 0.000 0.824 66 A HN 0.380 nan 8.150 nan 0.000 0.444 67 G N 0.621 109.407 108.800 -0.023 0.000 2.459 67 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 67 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 67 G C 1.338 176.195 174.900 -0.071 0.000 1.183 67 G CA 1.289 46.362 45.100 -0.045 0.000 0.776 67 G HN 0.534 nan 8.290 nan 0.000 0.552 68 N N 1.486 120.157 118.700 -0.049 0.000 2.094 68 N HA -0.132 4.607 4.740 -0.000 0.000 0.191 68 N C 2.390 177.856 175.510 -0.073 0.000 1.023 68 N CA 1.594 54.614 53.050 -0.049 0.000 0.857 68 N CB -0.719 37.750 38.487 -0.029 0.000 1.013 68 N HN 0.363 nan 8.380 nan 0.000 0.426 69 A N 0.794 123.569 122.820 -0.074 0.000 1.902 69 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 69 A C 2.360 179.781 177.584 -0.271 0.000 1.181 69 A CA 2.050 54.033 52.037 -0.089 0.000 0.623 69 A CB -1.057 17.942 19.000 -0.001 0.000 0.818 69 A HN 0.338 nan 8.150 nan 0.000 0.443 70 A N -0.254 122.295 122.820 -0.453 0.000 1.849 70 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 70 A C 2.218 179.607 177.584 -0.324 0.000 1.202 70 A CA 1.966 53.580 52.037 -0.706 0.000 0.629 70 A CB -0.674 18.062 19.000 -0.441 0.000 0.834 70 A HN 0.514 nan 8.150 nan 0.000 0.447 71 R N -0.503 119.889 120.500 -0.181 0.000 2.113 71 R HA -0.188 4.152 4.340 -0.000 0.000 0.244 71 R C 1.736 177.987 176.300 -0.082 0.000 1.142 71 R CA 1.879 57.919 56.100 -0.102 0.000 0.953 71 R CB -0.456 29.803 30.300 -0.067 0.000 0.860 71 R HN 0.565 nan 8.270 nan 0.000 0.438 72 D N -0.302 120.049 120.400 -0.082 0.000 2.221 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 72 D C 0.680 176.957 176.300 -0.038 0.000 0.982 72 D CA 1.083 55.054 54.000 -0.049 0.000 0.857 72 D CB -0.135 40.643 40.800 -0.037 0.000 0.934 72 D HN 0.338 nan 8.370 nan 0.000 0.475 73 N N 0.240 118.904 118.700 -0.059 0.000 2.234 73 N HA 0.042 4.782 4.740 -0.000 0.000 0.227 73 N C -0.416 175.082 175.510 -0.020 0.000 1.151 73 N CA -0.045 52.995 53.050 -0.018 0.000 0.865 73 N CB 1.015 39.522 38.487 0.034 0.000 1.066 73 N HN 0.093 nan 8.380 nan 0.000 0.515 74 K N 0.701 121.073 120.400 -0.046 0.000 3.161 74 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 74 K C -0.788 175.797 176.600 -0.025 0.000 1.115 74 K CA 0.766 57.035 56.287 -0.030 0.000 0.789 74 K CB -0.856 31.637 32.500 -0.010 0.000 1.256 74 K HN 0.110 nan 8.250 nan 0.000 0.492 75 K N -0.041 120.324 120.400 -0.058 0.000 2.259 75 K HA 0.253 4.573 4.320 -0.000 0.000 0.249 75 K C 1.355 177.933 176.600 -0.037 0.000 0.942 75 K CA -0.203 56.071 56.287 -0.021 0.000 0.816 75 K CB 1.737 34.263 32.500 0.043 0.000 1.155 75 K HN 0.186 nan 8.250 nan 0.000 0.428 76 T N -1.483 113.071 114.554 -0.001 0.000 3.044 76 T HA 0.034 4.384 4.350 -0.000 0.000 0.255 76 T C 0.729 175.439 174.700 0.017 0.000 1.073 76 T CA 0.314 62.414 62.100 -0.001 0.000 1.125 76 T CB 0.270 69.141 68.868 0.006 0.000 0.908 76 T HN 0.474 nan 8.240 nan 0.000 0.480 77 R N 0.892 121.421 120.500 0.047 0.000 2.294 77 R HA 0.557 4.897 4.340 -0.000 0.000 0.319 77 R C -0.891 175.507 176.300 0.164 0.000 0.984 77 R CA -0.795 55.350 56.100 0.075 0.000 0.861 77 R CB 0.573 30.910 30.300 0.061 0.000 1.104 77 R HN 0.344 nan 8.270 nan 0.000 0.451 78 I N 7.436 128.106 120.570 0.167 0.000 2.379 78 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 78 I C 0.712 176.935 176.117 0.177 0.000 1.063 78 I CA -0.264 61.249 61.300 0.355 0.000 1.351 78 I CB 0.548 38.679 38.000 0.219 0.000 1.410 78 I HN 0.551 nan 8.210 nan 0.000 0.505 79 I N 5.246 125.795 120.570 -0.035 0.000 2.797 79 I HA 0.418 4.588 4.170 -0.000 0.000 0.310 79 I C -1.675 174.307 176.117 -0.225 0.000 0.990 79 I CA -2.127 59.048 61.300 -0.209 0.000 1.228 79 I CB 0.061 37.879 38.000 -0.303 0.000 1.406 79 I HN 0.257 nan 8.210 nan 0.000 0.534 80 P HA -0.328 nan 4.420 nan 0.000 0.222 80 P C 1.526 178.751 177.300 -0.125 0.000 1.147 80 P CA 1.933 64.975 63.100 -0.098 0.000 0.958 80 P CB -0.184 31.469 31.700 -0.079 0.000 0.788 81 R N -0.392 119.988 120.500 -0.200 0.000 2.136 81 R HA -0.237 4.103 4.340 -0.000 0.000 0.242 81 R C 2.331 178.591 176.300 -0.068 0.000 1.131 81 R CA 2.353 58.361 56.100 -0.153 0.000 0.937 81 R CB -1.859 28.328 30.300 -0.187 0.000 0.863 81 R HN 0.433 nan 8.270 nan 0.000 0.435 82 H N -0.428 118.641 119.070 -0.001 0.000 2.357 82 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 82 H C 2.136 177.461 175.328 -0.004 0.000 1.108 82 H CA 1.498 57.545 56.048 -0.003 0.000 1.273 82 H CB -0.240 29.521 29.762 -0.002 0.000 1.367 82 H HN 0.149 nan 8.280 nan 0.000 0.498 83 L N 0.290 121.567 121.223 0.089 0.000 2.079 83 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 83 L C 2.740 179.626 176.870 0.027 0.000 1.081 83 L CA 1.273 56.140 54.840 0.045 0.000 0.752 83 L CB -0.245 41.826 42.059 0.021 0.000 0.896 83 L HN 0.278 nan 8.230 nan 0.000 0.433 84 Q N 0.347 120.156 119.800 0.016 0.000 2.046 84 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 84 Q C 2.174 178.186 176.000 0.021 0.000 0.975 84 Q CA 1.607 57.417 55.803 0.011 0.000 0.836 84 Q CB -0.297 28.441 28.738 0.000 0.000 0.896 84 Q HN 0.422 nan 8.270 nan 0.000 0.428 85 L N -0.028 121.216 121.223 0.036 0.000 2.079 85 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 85 L C 2.390 179.279 176.870 0.031 0.000 1.081 85 L CA 1.147 56.011 54.840 0.040 0.000 0.752 85 L CB -0.730 41.368 42.059 0.065 0.000 0.896 85 L HN 0.358 nan 8.230 nan 0.000 0.433 86 A N -0.546 122.295 122.820 0.035 0.000 1.858 86 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 86 A C 2.336 179.926 177.584 0.010 0.000 1.190 86 A CA 1.852 53.900 52.037 0.019 0.000 0.617 86 A CB -0.867 18.145 19.000 0.019 0.000 0.827 86 A HN 0.159 nan 8.150 nan 0.000 0.443 87 V N 0.310 120.229 119.914 0.010 0.000 2.270 87 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 87 V C 2.766 178.863 176.094 0.005 0.000 1.043 87 V CA 2.085 64.387 62.300 0.004 0.000 1.014 87 V CB -0.734 31.091 31.823 0.003 0.000 0.645 87 V HN 0.470 nan 8.190 nan 0.000 0.447 88 R N 0.174 120.678 120.500 0.007 0.000 2.115 88 R HA -0.027 4.313 4.340 -0.000 0.000 0.226 88 R C 1.990 178.295 176.300 0.007 0.000 1.100 88 R CA 0.901 57.006 56.100 0.007 0.000 0.980 88 R CB -1.118 29.187 30.300 0.007 0.000 0.875 88 R HN 0.515 nan 8.270 nan 0.000 0.445 89 N N 1.356 120.061 118.700 0.009 0.000 2.171 89 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 89 N C 0.111 175.625 175.510 0.006 0.000 1.021 89 N CA 0.752 53.807 53.050 0.008 0.000 0.854 89 N CB -0.330 38.162 38.487 0.009 0.000 0.994 89 N HN 0.248 nan 8.380 nan 0.000 0.426 90 D N 1.059 121.462 120.400 0.005 0.000 2.343 90 D HA -0.031 4.609 4.640 -0.000 0.000 0.255 90 D C 1.123 177.426 176.300 0.006 0.000 1.187 90 D CA 0.001 54.004 54.000 0.005 0.000 0.875 90 D CB 0.880 41.681 40.800 0.002 0.000 1.136 90 D HN 0.145 nan 8.370 nan 0.000 0.469 91 E N 2.981 123.186 120.200 0.007 0.000 2.118 91 E HA -0.299 4.051 4.350 -0.000 0.000 0.195 91 E C 1.154 177.759 176.600 0.009 0.000 0.992 91 E CA 1.174 57.579 56.400 0.008 0.000 0.804 91 E CB 0.220 29.925 29.700 0.008 0.000 0.741 91 E HN 0.761 nan 8.360 nan 0.000 0.458 92 E N 0.028 120.235 120.200 0.011 0.000 2.042 92 E HA -0.058 4.291 4.350 -0.000 0.000 0.189 92 E C 2.330 178.936 176.600 0.011 0.000 0.974 92 E CA 0.355 56.764 56.400 0.014 0.000 0.806 92 E CB 0.013 29.726 29.700 0.022 0.000 0.769 92 E HN 0.265 nan 8.360 nan 0.000 0.451 93 L N 1.219 122.445 121.223 0.005 0.000 2.079 93 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 93 L C 2.363 179.234 176.870 0.002 0.000 1.081 93 L CA 1.215 56.054 54.840 -0.001 0.000 0.752 93 L CB -0.490 41.562 42.059 -0.012 0.000 0.896 93 L HN 0.261 nan 8.230 nan 0.000 0.433 94 N N 0.573 119.275 118.700 0.003 0.000 2.021 94 N HA -0.301 4.439 4.740 -0.000 0.000 0.198 94 N C 1.857 177.370 175.510 0.005 0.000 1.041 94 N CA 1.865 54.917 53.050 0.004 0.000 0.862 94 N CB -0.110 38.380 38.487 0.005 0.000 1.048 94 N HN 0.101 nan 8.380 nan 0.000 0.427 95 K N -0.399 120.006 120.400 0.007 0.000 2.113 95 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 95 K C 1.982 178.586 176.600 0.008 0.000 1.047 95 K CA 1.213 57.504 56.287 0.007 0.000 0.928 95 K CB -0.330 32.175 32.500 0.009 0.000 0.716 95 K HN 0.213 nan 8.250 nan 0.000 0.446 96 L N 1.306 122.534 121.223 0.008 0.000 1.955 96 L HA -0.131 4.208 4.340 -0.000 0.000 0.213 96 L C 1.279 178.153 176.870 0.006 0.000 1.072 96 L CA 1.686 56.531 54.840 0.008 0.000 0.755 96 L CB -0.351 41.713 42.059 0.008 0.000 0.888 96 L HN 0.143 nan 8.230 nan 0.000 0.432 97 L N 0.236 121.462 121.223 0.005 0.000 2.955 97 L HA 0.154 4.494 4.340 -0.000 0.000 0.238 97 L C 1.823 178.696 176.870 0.005 0.000 1.359 97 L CA 0.177 55.020 54.840 0.005 0.000 1.214 97 L CB -0.939 41.122 42.059 0.003 0.000 1.600 97 L HN 0.359 nan 8.230 nan 0.000 0.442 98 G N 0.164 108.967 108.800 0.006 0.000 2.408 98 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 98 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 98 G C 1.617 176.520 174.900 0.005 0.000 1.150 98 G CA 0.200 45.303 45.100 0.005 0.000 0.776 98 G HN 0.412 nan 8.290 nan 0.000 0.542 99 R N -0.639 119.864 120.500 0.006 0.000 2.509 99 R HA 0.310 4.650 4.340 -0.000 0.000 0.300 99 R C -0.401 175.902 176.300 0.006 0.000 0.985 99 R CA -0.279 55.824 56.100 0.005 0.000 1.092 99 R CB 1.112 31.416 30.300 0.006 0.000 1.237 99 R HN 0.159 nan 8.270 nan 0.000 0.546 100 V N 1.048 120.966 119.914 0.006 0.000 2.743 100 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 100 V C 0.345 176.441 176.094 0.004 0.000 1.057 100 V CA -0.063 62.240 62.300 0.006 0.000 1.006 100 V CB 1.883 33.710 31.823 0.007 0.000 1.024 100 V HN 0.087 nan 8.190 nan 0.000 0.473 101 T N 5.042 119.598 114.554 0.003 0.000 2.864 101 T HA 0.522 4.872 4.350 -0.000 0.000 0.310 101 T C -0.239 174.461 174.700 0.000 0.000 1.040 101 T CA -0.138 61.963 62.100 0.001 0.000 0.977 101 T CB 0.417 69.285 68.868 0.001 0.000 0.976 101 T HN 0.353 nan 8.240 nan 0.000 0.459 102 I N 3.088 123.658 120.570 -0.001 0.000 2.452 102 I HA 0.323 4.493 4.170 -0.000 0.000 0.287 102 I C 1.083 177.196 176.117 -0.007 0.000 1.079 102 I CA -0.383 60.915 61.300 -0.003 0.000 1.387 102 I CB 0.553 38.551 38.000 -0.004 0.000 1.404 102 I HN 0.639 nan 8.210 nan 0.000 0.522 103 A N 6.074 128.889 122.820 -0.008 0.000 2.477 103 A HA 0.143 4.463 4.320 -0.000 0.000 0.246 103 A C 0.853 178.427 177.584 -0.018 0.000 1.078 103 A CA -0.116 51.914 52.037 -0.011 0.000 0.770 103 A CB 0.392 19.386 19.000 -0.009 0.000 1.011 103 A HN 0.818 nan 8.150 nan 0.000 0.494 104 Q N 0.292 120.081 119.800 -0.018 0.000 2.480 104 Q HA -0.207 4.133 4.340 -0.000 0.000 0.265 104 Q C 1.103 177.083 176.000 -0.032 0.000 1.072 104 Q CA 1.403 57.191 55.803 -0.025 0.000 1.018 104 Q CB -1.821 26.899 28.738 -0.030 0.000 1.433 104 Q HN 1.225 nan 8.270 nan 0.000 0.513 105 G N -0.875 107.910 108.800 -0.025 0.000 2.492 105 G HA2 0.341 4.301 3.960 -0.000 0.000 0.214 105 G HA3 0.341 4.301 3.960 -0.000 0.000 0.214 105 G C 0.848 175.736 174.900 -0.020 0.000 1.147 105 G CA 0.983 46.067 45.100 -0.025 0.000 0.809 105 G HN 1.037 nan 8.290 nan 0.000 0.533 106 G N -1.200 107.592 108.800 -0.014 0.000 2.725 106 G HA2 0.165 4.125 3.960 -0.000 0.000 0.220 106 G HA3 0.165 4.125 3.960 -0.000 0.000 0.220 106 G C -0.073 174.825 174.900 -0.004 0.000 1.357 106 G CA 0.203 45.298 45.100 -0.009 0.000 0.866 106 G HN 1.463 nan 8.290 nan 0.000 0.548 107 V N -2.050 117.863 119.914 -0.001 0.000 3.096 107 V HA 0.856 4.976 4.120 -0.000 0.000 0.319 107 V C 0.954 177.051 176.094 0.005 0.000 1.103 107 V CA -1.327 60.974 62.300 0.002 0.000 1.016 107 V CB 1.634 33.459 31.823 0.002 0.000 1.090 107 V HN 1.013 nan 8.190 nan 0.000 0.449 108 L N 1.822 123.049 121.223 0.006 0.000 2.380 108 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 108 L C -2.096 174.778 176.870 0.007 0.000 1.138 108 L CA -1.384 53.461 54.840 0.008 0.000 0.832 108 L CB 0.649 42.713 42.059 0.008 0.000 1.124 108 L HN 0.525 nan 8.230 nan 0.000 0.454 109 P HA 0.094 nan 4.420 nan 0.000 0.267 109 P C -1.081 176.222 177.300 0.006 0.000 1.328 109 P CA 0.106 63.210 63.100 0.007 0.000 0.990 109 P CB 0.001 31.706 31.700 0.008 0.000 1.168 110 N N 3.110 121.813 118.700 0.005 0.000 2.397 110 N HA 0.471 5.211 4.740 -0.000 0.000 0.291 110 N C -1.609 173.903 175.510 0.003 0.000 1.065 110 N CA -0.627 52.426 53.050 0.004 0.000 0.884 110 N CB 1.071 39.561 38.487 0.004 0.000 1.551 110 N HN 0.019 nan 8.380 nan 0.000 0.487 111 I N 2.198 122.770 120.570 0.003 0.000 2.436 111 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 111 I C -0.167 175.951 176.117 0.003 0.000 1.010 111 I CA -0.902 60.400 61.300 0.003 0.000 1.098 111 I CB 1.869 39.870 38.000 0.003 0.000 1.266 111 I HN 0.431 nan 8.210 nan 0.000 0.434 112 Q N 3.671 123.473 119.800 0.002 0.000 2.349 112 Q HA 0.056 4.396 4.340 -0.000 0.000 0.287 112 Q C 1.255 177.256 176.000 0.002 0.000 1.044 112 Q CA 0.243 56.047 55.803 0.002 0.000 0.918 112 Q CB 0.682 29.421 28.738 0.002 0.000 1.242 112 Q HN 0.772 nan 8.270 nan 0.000 0.405 113 S N 1.581 117.282 115.700 0.002 0.000 2.372 113 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 113 S C 1.784 176.385 174.600 0.002 0.000 1.044 113 S CA 1.798 59.999 58.200 0.002 0.000 1.050 113 S CB -0.519 62.682 63.200 0.002 0.000 0.901 113 S HN 0.693 nan 8.310 nan 0.000 0.447 114 V N -0.212 119.703 119.914 0.002 0.000 2.970 114 V HA 0.153 4.273 4.120 -0.000 0.000 0.260 114 V C 1.649 177.744 176.094 0.001 0.000 1.100 114 V CA 1.143 63.444 62.300 0.001 0.000 1.122 114 V CB -0.900 30.924 31.823 0.001 0.000 0.721 114 V HN 0.435 nan 8.190 nan 0.000 0.483 115 L N -0.249 120.975 121.223 0.001 0.000 2.492 115 L HA 0.267 4.607 4.340 -0.000 0.000 0.223 115 L C 1.101 177.972 176.870 0.001 0.000 1.132 115 L CA 0.248 55.089 54.840 0.001 0.000 0.850 115 L CB -0.097 41.963 42.059 0.002 0.000 0.966 115 L HN 0.289 nan 8.230 nan 0.000 0.454 116 L N 0.359 121.583 121.223 0.002 0.000 2.464 116 L HA 0.195 4.534 4.340 -0.000 0.000 0.264 116 L C -1.832 175.039 176.870 0.001 0.000 1.199 116 L CA -1.637 53.204 54.840 0.002 0.000 0.818 116 L CB -0.162 41.898 42.059 0.002 0.000 1.102 116 L HN -0.088 nan 8.230 nan 0.000 0.473 117 P HA 0.379 nan 4.420 nan 0.000 0.282 117 P C -0.455 176.845 177.300 0.001 0.000 1.259 117 P CA -0.648 62.452 63.100 0.001 0.000 0.826 117 P CB 2.161 33.861 31.700 0.001 0.000 1.064 118 K N 0.357 120.758 120.400 0.001 0.000 2.804 118 K HA 0.129 4.449 4.320 -0.000 0.000 0.248 118 K C -0.190 176.410 176.600 0.001 0.000 1.516 118 K CA -0.243 56.044 56.287 0.001 0.000 0.881 118 K CB -0.318 32.182 32.500 0.001 0.000 1.964 118 K HN 0.210 nan 8.250 nan 0.000 0.358 119 K N 3.154 123.555 120.400 0.001 0.000 3.097 119 K HA -0.199 4.121 4.320 -0.000 0.000 0.267 119 K C -0.329 176.272 176.600 0.001 0.000 1.030 119 K CA 1.357 57.644 56.287 0.001 0.000 1.087 119 K CB -1.363 31.137 32.500 0.001 0.000 1.217 119 K HN 0.567 nan 8.250 nan 0.000 0.483 120 T N 0.000 114.554 114.554 0.001 0.000 3.816 120 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 120 T CA 0.000 62.100 62.100 0.001 0.000 1.349 120 T CB 0.000 68.868 68.868 0.001 0.000 0.612 120 T HN 0.000 nan 8.240 nan 0.000 0.658