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 2nwv_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNVAEYRKLI KQVLTEYDNL SRQSPETNYE TCLVFDENHD NYLWLAVDWQ DATA SEQUENCE GSKRIKYTYV HIRIKNEKIY IEEDYTEEGI ATELXRLGVT NNDIVLAFHP DATA SEQUENCE PDVRKFTDFA TA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.211 176.300 -0.149 0.000 2.045 2 D CA 0.000 53.929 54.000 -0.119 0.000 0.868 2 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 3 N N 0.263 118.831 118.700 -0.220 0.000 2.402 3 N HA 0.084 4.818 4.740 -0.010 0.000 0.174 3 N C 2.065 177.183 175.510 -0.652 0.000 1.027 3 N CA 1.324 54.116 53.050 -0.429 0.000 0.891 3 N CB 0.806 39.013 38.487 -0.468 0.000 1.016 3 N HN 0.347 nan 8.380 nan 0.000 0.439 4 V N 1.641 121.339 119.914 -0.361 0.000 2.380 4 V HA -0.255 3.859 4.120 -0.010 0.000 0.251 4 V C 2.368 178.398 176.094 -0.107 0.000 1.063 4 V CA 1.951 64.150 62.300 -0.168 0.000 1.055 4 V CB -0.865 30.946 31.823 -0.020 0.000 0.657 4 V HN 0.289 nan 8.190 nan 0.000 0.455 5 A N -0.170 122.581 122.820 -0.114 0.000 1.908 5 A HA -0.280 4.034 4.320 -0.010 0.000 0.218 5 A C 2.194 179.728 177.584 -0.083 0.000 1.181 5 A CA 2.153 54.147 52.037 -0.072 0.000 0.627 5 A CB -0.518 18.444 19.000 -0.064 0.000 0.818 5 A HN 0.581 nan 8.150 nan 0.000 0.445 6 E N -0.920 119.195 120.200 -0.142 0.000 2.072 6 E HA -0.175 4.169 4.350 -0.010 0.000 0.191 6 E C 1.706 178.309 176.600 0.005 0.000 0.985 6 E CA 1.423 57.764 56.400 -0.100 0.000 0.801 6 E CB -0.466 29.147 29.700 -0.145 0.000 0.750 6 E HN 0.637 nan 8.360 nan 0.000 0.452 7 Y N 0.859 121.112 120.300 -0.078 0.000 2.181 7 Y HA -0.102 4.447 4.550 -0.000 0.000 0.288 7 Y C 2.333 178.114 175.900 -0.198 0.000 1.146 7 Y CA 1.367 59.400 58.100 -0.110 0.000 1.164 7 Y CB -0.732 37.686 38.460 -0.069 0.000 0.982 7 Y HN 0.076 nan 8.280 nan 0.000 0.515 8 R N 0.326 120.806 120.500 -0.034 0.000 2.083 8 R HA -0.185 4.149 4.340 -0.010 0.000 0.237 8 R C 2.175 178.312 176.300 -0.272 0.000 1.137 8 R CA 1.704 57.668 56.100 -0.226 0.000 0.951 8 R CB -0.341 29.914 30.300 -0.075 0.000 0.851 8 R HN 0.348 nan 8.270 nan 0.000 0.434 9 K N 0.182 120.496 120.400 -0.144 0.000 2.057 9 K HA -0.126 4.188 4.320 -0.010 0.000 0.207 9 K C 2.035 178.539 176.600 -0.161 0.000 1.049 9 K CA 0.973 57.180 56.287 -0.133 0.000 0.931 9 K CB -0.126 32.330 32.500 -0.073 0.000 0.714 9 K HN -0.002 nan 8.250 nan 0.000 0.440 10 L N 1.168 122.314 121.223 -0.127 0.000 2.056 10 L HA -0.102 4.232 4.340 -0.010 0.000 0.207 10 L C 2.086 178.823 176.870 -0.222 0.000 1.078 10 L CA 1.445 56.209 54.840 -0.127 0.000 0.749 10 L CB -0.490 41.535 42.059 -0.057 0.000 0.901 10 L HN 0.148 nan 8.230 nan 0.000 0.433 11 I N -0.754 119.634 120.570 -0.305 0.000 2.179 11 I HA -0.359 3.805 4.170 -0.010 0.000 0.242 11 I C 2.379 178.200 176.117 -0.493 0.000 1.088 11 I CA 1.341 62.398 61.300 -0.406 0.000 1.357 11 I CB -0.290 37.375 38.000 -0.558 0.000 1.051 11 I HN 0.205 nan 8.210 nan 0.000 0.409 12 K N 0.245 120.256 120.400 -0.648 0.000 2.057 12 K HA -0.261 4.053 4.320 -0.010 0.000 0.207 12 K C 2.163 178.559 176.600 -0.339 0.000 1.049 12 K CA 1.500 57.314 56.287 -0.789 0.000 0.931 12 K CB -0.261 31.781 32.500 -0.763 0.000 0.714 12 K HN 0.353 nan 8.250 nan 0.000 0.440 13 Q N 0.972 120.631 119.800 -0.235 0.000 2.030 13 Q HA -0.193 4.141 4.340 -0.010 0.000 0.204 13 Q C 2.032 177.944 176.000 -0.146 0.000 0.986 13 Q CA 1.905 57.627 55.803 -0.134 0.000 0.843 13 Q CB -0.039 28.634 28.738 -0.108 0.000 0.904 13 Q HN 0.127 nan 8.270 nan 0.000 0.420 14 V N 1.276 121.060 119.914 -0.216 0.000 2.295 14 V HA -0.284 3.830 4.120 -0.010 0.000 0.246 14 V C 2.434 178.289 176.094 -0.399 0.000 1.049 14 V CA 1.682 63.792 62.300 -0.316 0.000 1.024 14 V CB -0.537 31.047 31.823 -0.398 0.000 0.648 14 V HN 0.395 nan 8.190 nan 0.000 0.447 15 L N -0.448 120.600 121.223 -0.291 0.000 2.093 15 L HA -0.147 4.187 4.340 -0.010 0.000 0.208 15 L C 2.605 179.343 176.870 -0.221 0.000 1.085 15 L CA 1.825 56.529 54.840 -0.226 0.000 0.755 15 L CB -1.017 41.100 42.059 0.097 0.000 0.904 15 L HN 0.362 nan 8.230 nan 0.000 0.435 16 T N -0.753 113.785 114.554 -0.026 0.000 2.777 16 T HA -0.172 4.172 4.350 -0.010 0.000 0.266 16 T C 1.734 176.386 174.700 -0.079 0.000 1.040 16 T CA 1.314 63.411 62.100 -0.006 0.000 1.141 16 T CB -0.139 68.786 68.868 0.095 0.000 0.868 16 T HN 0.392 nan 8.240 nan 0.000 0.444 17 E N 0.002 120.166 120.200 -0.060 0.000 2.072 17 E HA -0.111 4.233 4.350 -0.010 0.000 0.191 17 E C 2.055 178.657 176.600 0.005 0.000 0.985 17 E CA 0.927 57.321 56.400 -0.011 0.000 0.801 17 E CB -0.227 29.491 29.700 0.030 0.000 0.750 17 E HN 0.446 nan 8.360 nan 0.000 0.452 18 Y N 1.453 121.553 120.300 -0.334 0.000 2.165 18 Y HA -0.247 4.299 4.550 -0.007 0.000 0.286 18 Y C 2.191 177.710 175.900 -0.635 0.000 1.155 18 Y CA 1.487 59.290 58.100 -0.495 0.000 1.164 18 Y CB -0.730 37.294 38.460 -0.728 0.000 0.978 18 Y HN 0.109 nan 8.280 nan 0.000 0.513 19 D N -0.632 119.370 120.400 -0.663 0.000 2.097 19 D HA -0.167 4.468 4.640 -0.010 0.000 0.195 19 D C 1.788 178.066 176.300 -0.036 0.000 0.989 19 D CA 1.562 55.336 54.000 -0.376 0.000 0.827 19 D CB -0.139 40.450 40.800 -0.353 0.000 0.966 19 D HN 0.136 nan 8.370 nan 0.000 0.456 20 N N -0.192 118.475 118.700 -0.057 0.000 2.106 20 N HA -0.082 4.652 4.740 -0.010 0.000 0.188 20 N C 2.006 177.516 175.510 -0.001 0.000 1.029 20 N CA 0.623 53.670 53.050 -0.005 0.000 0.848 20 N CB -0.449 38.033 38.487 -0.007 0.000 1.007 20 N HN 0.286 nan 8.380 nan 0.000 0.423 21 L N 0.981 122.187 121.223 -0.027 0.000 2.083 21 L HA -0.156 4.178 4.340 -0.010 0.000 0.209 21 L C 2.373 179.228 176.870 -0.025 0.000 1.083 21 L CA 1.302 56.120 54.840 -0.037 0.000 0.752 21 L CB -0.628 41.385 42.059 -0.077 0.000 0.899 21 L HN 0.250 nan 8.230 nan 0.000 0.433 22 S N -0.355 115.350 115.700 0.008 0.000 2.440 22 S HA -0.164 4.300 4.470 -0.010 0.000 0.238 22 S C 2.035 176.667 174.600 0.052 0.000 1.010 22 S CA 0.552 58.788 58.200 0.061 0.000 0.972 22 S CB -0.321 63.023 63.200 0.239 0.000 0.774 22 S HN 0.329 nan 8.310 nan 0.000 0.501 23 R N 1.450 121.982 120.500 0.054 0.000 2.193 23 R HA 0.062 4.396 4.340 -0.010 0.000 0.229 23 R C 1.986 178.293 176.300 0.011 0.000 1.110 23 R CA 1.103 57.225 56.100 0.037 0.000 0.988 23 R CB -0.902 29.422 30.300 0.039 0.000 0.871 23 R HN 0.689 nan 8.270 nan 0.000 0.458 24 Q N 0.534 120.335 119.800 0.002 0.000 2.403 24 Q HA 0.070 4.404 4.340 -0.010 0.000 0.203 24 Q C 0.410 176.401 176.000 -0.016 0.000 0.932 24 Q CA -0.115 55.683 55.803 -0.008 0.000 0.945 24 Q CB 0.344 29.076 28.738 -0.012 0.000 1.045 24 Q HN 0.094 nan 8.270 nan 0.000 0.511 25 S N 1.528 117.218 115.700 -0.017 0.000 2.568 25 S HA 0.038 4.502 4.470 -0.010 0.000 0.282 25 S C -1.287 173.297 174.600 -0.027 0.000 1.338 25 S CA -1.222 56.963 58.200 -0.025 0.000 1.045 25 S CB 0.727 63.910 63.200 -0.027 0.000 0.873 25 S HN 0.069 nan 8.310 nan 0.000 0.516 26 P HA 0.113 nan 4.420 nan 0.000 0.218 26 P C 0.571 177.851 177.300 -0.034 0.000 1.152 26 P CA 1.118 64.203 63.100 -0.025 0.000 0.826 26 P CB -0.698 30.990 31.700 -0.019 0.000 0.790 27 E N 1.160 121.339 120.200 -0.034 0.000 2.437 27 E HA 0.096 4.440 4.350 -0.010 0.000 0.263 27 E C 0.110 176.660 176.600 -0.084 0.000 1.030 27 E CA 0.063 56.438 56.400 -0.041 0.000 0.934 27 E CB -1.269 28.418 29.700 -0.023 0.000 0.943 27 E HN 0.243 nan 8.360 nan 0.000 0.444 28 T N 2.867 117.344 114.554 -0.127 0.000 2.849 28 T HA 0.081 4.425 4.350 -0.010 0.000 0.289 28 T C 0.019 174.470 174.700 -0.413 0.000 1.010 28 T CA 0.561 62.495 62.100 -0.277 0.000 1.161 28 T CB -0.255 68.395 68.868 -0.363 0.000 0.989 28 T HN 0.550 nan 8.240 nan 0.000 0.523 29 N N 2.057 120.544 118.700 -0.356 0.000 2.422 29 N HA 0.384 5.118 4.740 -0.010 0.000 0.266 29 N C -1.013 174.299 175.510 -0.329 0.000 1.007 29 N CA -0.499 52.400 53.050 -0.251 0.000 0.941 29 N CB 0.642 39.081 38.487 -0.081 0.000 1.115 29 N HN 0.479 nan 8.380 nan 0.000 0.492 30 Y N 0.414 120.751 120.300 0.062 0.000 2.403 30 Y HA 0.253 4.797 4.550 -0.011 0.000 0.323 30 Y C 0.988 176.904 175.900 0.026 0.000 1.226 30 Y CA -0.804 57.305 58.100 0.016 0.000 1.235 30 Y CB 0.690 39.117 38.460 -0.054 0.000 1.248 30 Y HN 0.316 nan 8.280 nan 0.000 0.489 31 E N 1.258 121.565 120.200 0.179 0.000 2.442 31 E HA 0.089 4.433 4.350 -0.010 0.000 0.262 31 E C -0.177 176.470 176.600 0.078 0.000 1.004 31 E CA 0.351 56.816 56.400 0.108 0.000 0.928 31 E CB 0.659 30.402 29.700 0.072 0.000 0.937 31 E HN 0.722 nan 8.360 nan 0.000 0.446 32 T N -1.267 113.359 114.554 0.119 0.000 2.907 32 T HA 0.656 5.000 4.350 -0.010 0.000 0.290 32 T C -0.327 174.449 174.700 0.126 0.000 1.066 32 T CA -0.778 61.415 62.100 0.155 0.000 1.012 32 T CB 1.420 70.533 68.868 0.408 0.000 1.184 32 T HN 0.475 nan 8.240 nan 0.000 0.522 33 C N 1.086 120.469 119.300 0.138 0.000 2.782 33 C HA 0.635 5.089 4.460 -0.010 0.000 0.328 33 C C -0.670 174.394 174.990 0.123 0.000 1.145 33 C CA -0.919 58.148 59.018 0.081 0.000 1.358 33 C CB 1.081 28.819 27.740 -0.003 0.000 1.841 33 C HN 0.939 nan 8.230 nan 0.000 0.477 34 L N 2.971 124.185 121.223 -0.015 0.000 2.309 34 L HA 0.792 5.126 4.340 -0.010 0.000 0.282 34 L C -0.720 175.934 176.870 -0.359 0.000 1.036 34 L CA -0.447 54.264 54.840 -0.216 0.000 0.806 34 L CB 1.502 43.264 42.059 -0.495 0.000 1.220 34 L HN 0.393 nan 8.230 nan 0.000 0.429 35 V N 2.945 122.673 119.914 -0.310 0.000 2.445 35 V HA 0.371 4.485 4.120 -0.010 0.000 0.283 35 V C -0.953 175.176 176.094 0.058 0.000 1.014 35 V CA -0.458 61.744 62.300 -0.162 0.000 0.852 35 V CB 1.013 32.803 31.823 -0.056 0.000 1.021 35 V HN 0.348 nan 8.190 nan 0.000 0.435 36 F N 2.420 122.415 119.950 0.075 0.000 2.426 36 F HA 0.647 5.170 4.527 -0.007 0.000 0.348 36 F C 0.143 175.918 175.800 -0.042 0.000 1.124 36 F CA -1.601 56.452 58.000 0.090 0.000 1.008 36 F CB 1.607 40.763 39.000 0.259 0.000 1.139 36 F HN 0.429 nan 8.300 nan 0.000 0.452 37 D N 2.946 123.290 120.400 -0.093 0.000 2.469 37 D HA 0.206 4.840 4.640 -0.010 0.000 0.251 37 D C 0.358 176.559 176.300 -0.165 0.000 1.173 37 D CA -0.183 53.777 54.000 -0.066 0.000 0.882 37 D CB 0.977 41.775 40.800 -0.004 0.000 1.129 37 D HN 0.663 nan 8.370 nan 0.000 0.549 38 E N 1.859 122.067 120.200 0.014 0.000 2.435 38 E HA -0.021 4.323 4.350 -0.010 0.000 0.195 38 E C 0.712 177.321 176.600 0.015 0.000 1.029 38 E CA 0.377 56.828 56.400 0.085 0.000 0.865 38 E CB 0.336 30.124 29.700 0.147 0.000 0.833 38 E HN 0.479 nan 8.360 nan 0.000 0.510 39 N N 0.150 118.816 118.700 -0.057 0.000 2.220 39 N HA -0.058 4.676 4.740 -0.010 0.000 0.182 39 N C 1.288 176.656 175.510 -0.237 0.000 1.023 39 N CA 0.736 53.688 53.050 -0.164 0.000 0.856 39 N CB 0.008 38.343 38.487 -0.254 0.000 0.997 39 N HN 0.174 nan 8.380 nan 0.000 0.429 40 H N 0.159 119.207 119.070 -0.036 0.000 2.551 40 H HA 0.135 4.690 4.556 -0.001 0.000 0.266 40 H C -0.352 174.944 175.328 -0.052 0.000 0.977 40 H CA 0.214 56.239 56.048 -0.040 0.000 1.163 40 H CB 0.284 30.020 29.762 -0.043 0.000 1.381 40 H HN 0.015 nan 8.280 nan 0.000 0.581 41 D N 1.105 121.500 120.400 -0.007 0.000 2.689 41 D HA -0.188 4.446 4.640 -0.010 0.000 0.237 41 D C -0.929 175.314 176.300 -0.094 0.000 1.148 41 D CA 0.506 54.501 54.000 -0.008 0.000 0.656 41 D CB -1.252 39.630 40.800 0.136 0.000 1.050 41 D HN 0.524 nan 8.370 nan 0.000 0.426 42 N N 0.274 118.752 118.700 -0.369 0.000 2.269 42 N HA 0.434 5.168 4.740 -0.010 0.000 0.304 42 N C -0.908 174.262 175.510 -0.568 0.000 1.072 42 N CA -0.283 52.655 53.050 -0.188 0.000 0.802 42 N CB 1.393 39.907 38.487 0.044 0.000 1.348 42 N HN -0.016 nan 8.380 nan 0.000 0.484 43 Y N 1.395 121.877 120.300 0.302 0.000 2.354 43 Y HA 0.487 5.025 4.550 -0.021 0.000 0.330 43 Y C -0.574 175.554 175.900 0.380 0.000 1.011 43 Y CA -0.766 57.549 58.100 0.359 0.000 1.099 43 Y CB 1.446 40.023 38.460 0.194 0.000 1.179 43 Y HN 0.239 nan 8.280 nan 0.000 0.442 44 L N 2.586 124.076 121.223 0.445 0.000 2.354 44 L HA 0.557 4.891 4.340 -0.010 0.000 0.264 44 L C -1.392 175.731 176.870 0.422 0.000 1.008 44 L CA -0.622 54.417 54.840 0.332 0.000 0.819 44 L CB 1.881 43.986 42.059 0.077 0.000 1.339 44 L HN 0.652 nan 8.230 nan 0.000 0.420 45 W N 4.283 125.712 121.300 0.216 0.000 2.554 45 W HA 0.751 5.405 4.660 -0.010 0.000 0.324 45 W C -2.023 174.610 176.519 0.189 0.000 1.018 45 W CA -1.051 56.429 57.345 0.225 0.000 1.243 45 W CB 0.934 30.585 29.460 0.318 0.000 1.345 45 W HN 0.262 nan 8.180 nan 0.000 0.441 46 L N 5.252 126.504 121.223 0.049 0.000 2.341 46 L HA 0.873 5.207 4.340 -0.010 0.000 0.267 46 L C 0.160 176.744 176.870 -0.477 0.000 1.009 46 L CA -1.456 53.208 54.840 -0.295 0.000 0.819 46 L CB 1.685 43.637 42.059 -0.179 0.000 1.323 46 L HN 0.469 nan 8.230 nan 0.000 0.425 47 A N 2.006 124.288 122.820 -0.895 0.000 2.276 47 A HA 0.775 5.089 4.320 -0.010 0.000 0.316 47 A C -0.723 176.467 177.584 -0.656 0.000 1.229 47 A CA -0.445 51.086 52.037 -0.844 0.000 0.851 47 A CB 1.069 19.139 19.000 -1.550 0.000 1.165 47 A HN 0.412 nan 8.150 nan 0.000 0.513 48 V N 3.617 123.288 119.914 -0.405 0.000 2.555 48 V HA 0.506 4.620 4.120 -0.010 0.000 0.283 48 V C -1.038 174.890 176.094 -0.277 0.000 1.020 48 V CA -0.466 61.627 62.300 -0.345 0.000 0.883 48 V CB 1.117 32.813 31.823 -0.212 0.000 1.030 48 V HN 1.025 nan 8.190 nan 0.000 0.448 49 D N 2.080 122.232 120.400 -0.414 0.000 2.779 49 D HA 0.528 5.162 4.640 -0.010 0.000 0.331 49 D C -2.001 173.953 176.300 -0.577 0.000 1.331 49 D CA -0.352 53.480 54.000 -0.279 0.000 0.866 49 D CB 2.002 42.757 40.800 -0.075 0.000 1.409 49 D HN 0.282 nan 8.370 nan 0.000 0.486 50 W N 0.563 121.839 121.300 -0.040 0.000 2.819 50 W HA 0.507 5.162 4.660 -0.010 0.000 0.337 50 W C -0.479 176.052 176.519 0.019 0.000 1.077 50 W CA -0.575 56.752 57.345 -0.031 0.000 1.226 50 W CB 1.640 31.090 29.460 -0.015 0.000 1.419 50 W HN 0.029 nan 8.180 nan 0.000 0.502 51 Q N 2.288 122.229 119.800 0.234 0.000 2.523 51 Q HA 0.497 4.831 4.340 -0.010 0.000 0.251 51 Q C 0.621 176.734 176.000 0.188 0.000 1.033 51 Q CA 0.543 56.466 55.803 0.200 0.000 0.746 51 Q CB 0.763 29.596 28.738 0.157 0.000 1.189 51 Q HN 0.711 nan 8.270 nan 0.000 0.508 52 G N 2.078 110.979 108.800 0.169 0.000 2.665 52 G HA2 -0.369 3.585 3.960 -0.010 0.000 0.326 52 G HA3 -0.369 3.585 3.960 -0.010 0.000 0.326 52 G C 0.682 175.676 174.900 0.156 0.000 1.231 52 G CA 0.555 45.727 45.100 0.121 0.000 0.992 52 G HN 0.630 nan 8.290 nan 0.000 0.549 53 S N 0.864 116.647 115.700 0.139 0.000 2.556 53 S HA 0.229 4.693 4.470 -0.010 0.000 0.216 53 S C 0.831 175.628 174.600 0.328 0.000 0.970 53 S CA 0.678 58.980 58.200 0.170 0.000 0.912 53 S CB 0.273 63.511 63.200 0.063 0.000 0.790 53 S HN 0.654 nan 8.310 nan 0.000 0.504 54 K N 2.423 122.985 120.400 0.270 0.000 2.297 54 K HA 0.235 4.549 4.320 -0.010 0.000 0.286 54 K C -0.085 176.549 176.600 0.058 0.000 1.053 54 K CA -0.590 55.790 56.287 0.156 0.000 0.940 54 K CB 0.483 33.018 32.500 0.059 0.000 1.019 54 K HN -0.111 nan 8.250 nan 0.000 0.475 55 R N 5.113 125.493 120.500 -0.199 0.000 2.347 55 R HA 0.142 4.476 4.340 -0.010 0.000 0.304 55 R C -0.605 175.378 176.300 -0.529 0.000 1.072 55 R CA -0.265 55.366 56.100 -0.782 0.000 0.980 55 R CB 0.253 30.121 30.300 -0.720 0.000 0.986 55 R HN 0.524 nan 8.270 nan 0.000 0.448 56 I N 4.743 124.927 120.570 -0.643 0.000 2.307 56 I HA 0.294 4.458 4.170 -0.010 0.000 0.289 56 I C -0.276 175.484 176.117 -0.594 0.000 1.021 56 I CA -0.534 60.422 61.300 -0.573 0.000 1.224 56 I CB 0.780 38.286 38.000 -0.822 0.000 1.376 56 I HN 0.508 nan 8.210 nan 0.000 0.470 57 K N 8.135 128.276 120.400 -0.432 0.000 2.790 57 K HA 0.440 4.754 4.320 -0.010 0.000 0.253 57 K C -1.588 174.853 176.600 -0.265 0.000 1.082 57 K CA -0.431 55.607 56.287 -0.416 0.000 1.067 57 K CB 0.861 33.159 32.500 -0.336 0.000 1.284 57 K HN 0.461 nan 8.250 nan 0.000 0.529 58 Y N -1.849 118.198 120.300 -0.422 0.000 2.689 58 Y HA 0.686 5.230 4.550 -0.010 0.000 0.333 58 Y C -0.790 174.832 175.900 -0.463 0.000 1.190 58 Y CA -1.259 56.595 58.100 -0.410 0.000 1.063 58 Y CB 1.262 39.450 38.460 -0.453 0.000 1.294 58 Y HN 0.063 nan 8.280 nan 0.000 0.466 59 T N 2.056 116.563 114.554 -0.077 0.000 2.758 59 T HA 0.245 4.589 4.350 -0.010 0.000 0.285 59 T C -0.183 174.567 174.700 0.084 0.000 0.981 59 T CA -0.270 61.793 62.100 -0.062 0.000 0.965 59 T CB 0.215 69.132 68.868 0.082 0.000 0.927 59 T HN 0.636 nan 8.240 nan 0.000 0.448 60 Y N 2.524 122.832 120.300 0.014 0.000 2.184 60 Y HA 0.191 4.735 4.550 -0.011 0.000 0.290 60 Y C 1.123 177.147 175.900 0.207 0.000 1.129 60 Y CA 0.295 58.405 58.100 0.016 0.000 1.144 60 Y CB 0.242 38.329 38.460 -0.621 0.000 0.995 60 Y HN 0.297 nan 8.280 nan 0.000 0.513 61 V N -0.409 119.763 119.914 0.431 0.000 2.777 61 V HA 0.234 4.348 4.120 -0.010 0.000 0.306 61 V C -1.289 175.047 176.094 0.403 0.000 1.112 61 V CA -1.233 61.306 62.300 0.398 0.000 0.917 61 V CB 2.151 34.254 31.823 0.468 0.000 1.018 61 V HN 0.251 nan 8.190 nan 0.000 0.426 62 H N 4.862 124.058 119.070 0.210 0.000 2.658 62 H HA 0.743 5.292 4.556 -0.012 0.000 0.337 62 H C -1.492 173.952 175.328 0.192 0.000 1.009 62 H CA -0.748 55.420 56.048 0.200 0.000 1.231 62 H CB 1.521 31.374 29.762 0.152 0.000 1.508 62 H HN 0.592 nan 8.280 nan 0.000 0.517 63 I N 4.811 125.618 120.570 0.394 0.000 2.530 63 I HA 0.373 4.537 4.170 -0.010 0.000 0.297 63 I C -0.391 175.887 176.117 0.268 0.000 1.011 63 I CA -0.773 60.655 61.300 0.214 0.000 1.107 63 I CB 2.144 40.260 38.000 0.194 0.000 1.285 63 I HN 0.492 nan 8.210 nan 0.000 0.436 64 R N 6.068 126.644 120.500 0.126 0.000 2.621 64 R HA 0.645 4.979 4.340 -0.010 0.000 0.292 64 R C -1.559 174.838 176.300 0.162 0.000 0.969 64 R CA -0.646 55.540 56.100 0.144 0.000 0.887 64 R CB 1.611 31.901 30.300 -0.016 0.000 1.180 64 R HN 0.588 nan 8.270 nan 0.000 0.450 65 I N 4.102 124.793 120.570 0.202 0.000 2.304 65 I HA 0.312 4.476 4.170 -0.010 0.000 0.291 65 I C -0.116 176.025 176.117 0.040 0.000 1.018 65 I CA -0.140 61.255 61.300 0.160 0.000 1.260 65 I CB 1.193 39.322 38.000 0.216 0.000 1.390 65 I HN 0.459 nan 8.210 nan 0.000 0.475 66 K N 5.857 126.227 120.400 -0.051 0.000 2.525 66 K HA 0.304 4.618 4.320 -0.010 0.000 0.254 66 K C -0.527 176.007 176.600 -0.110 0.000 0.934 66 K CA -0.583 55.562 56.287 -0.237 0.000 0.802 66 K CB 1.221 33.290 32.500 -0.719 0.000 1.295 66 K HN 0.568 nan 8.250 nan 0.000 0.433 67 N N 3.179 121.851 118.700 -0.047 0.000 2.725 67 N HA -0.194 4.540 4.740 -0.010 0.000 0.249 67 N C -0.988 174.590 175.510 0.114 0.000 1.103 67 N CA 1.674 54.754 53.050 0.050 0.000 0.707 67 N CB -1.038 37.509 38.487 0.099 0.000 1.043 67 N HN 0.974 nan 8.380 nan 0.000 0.553 68 E N -2.564 117.699 120.200 0.106 0.000 3.070 68 E HA -0.258 4.086 4.350 -0.010 0.000 0.285 68 E C -0.365 176.372 176.600 0.229 0.000 0.972 68 E CA 1.248 57.729 56.400 0.136 0.000 0.915 68 E CB -0.635 29.119 29.700 0.091 0.000 1.466 68 E HN 0.565 nan 8.360 nan 0.000 0.432 69 K N -0.165 120.386 120.400 0.252 0.000 2.433 69 K HA 0.601 4.915 4.320 -0.010 0.000 0.252 69 K C -0.333 176.405 176.600 0.230 0.000 1.015 69 K CA -0.962 55.471 56.287 0.244 0.000 0.860 69 K CB 1.608 34.244 32.500 0.226 0.000 1.359 69 K HN -0.082 nan 8.250 nan 0.000 0.452 70 I N 2.696 123.291 120.570 0.042 0.000 2.291 70 I HA 0.154 4.318 4.170 -0.010 0.000 0.290 70 I C -0.919 175.226 176.117 0.046 0.000 1.050 70 I CA -0.475 60.820 61.300 -0.008 0.000 1.245 70 I CB 0.044 37.902 38.000 -0.236 0.000 1.405 70 I HN 0.310 nan 8.210 nan 0.000 0.478 71 Y N 6.795 127.048 120.300 -0.079 0.000 2.425 71 Y HA 0.365 4.909 4.550 -0.010 0.000 0.347 71 Y C 0.471 176.303 175.900 -0.113 0.000 0.976 71 Y CA -0.669 57.368 58.100 -0.105 0.000 1.190 71 Y CB 0.618 39.026 38.460 -0.085 0.000 1.136 71 Y HN 0.393 nan 8.280 nan 0.000 0.517 72 I N 4.564 125.093 120.570 -0.067 0.000 2.294 72 I HA 0.112 4.276 4.170 -0.010 0.000 0.295 72 I C 0.924 177.072 176.117 0.052 0.000 1.098 72 I CA -0.062 61.237 61.300 -0.001 0.000 1.277 72 I CB 0.782 38.786 38.000 0.008 0.000 1.434 72 I HN 0.607 nan 8.210 nan 0.000 0.498 73 E N 4.488 124.701 120.200 0.022 0.000 2.230 73 E HA 0.037 4.381 4.350 -0.010 0.000 0.192 73 E C 0.247 176.931 176.600 0.141 0.000 0.987 73 E CA 0.648 57.049 56.400 0.001 0.000 0.841 73 E CB 0.512 30.031 29.700 -0.302 0.000 0.783 73 E HN 0.652 nan 8.360 nan 0.000 0.481 74 E N 0.129 120.418 120.200 0.149 0.000 2.381 74 E HA 0.176 4.520 4.350 -0.010 0.000 0.286 74 E C -2.042 174.492 176.600 -0.109 0.000 0.960 74 E CA -0.318 56.083 56.400 0.002 0.000 0.793 74 E CB 1.424 31.207 29.700 0.139 0.000 1.225 74 E HN -0.173 nan 8.360 nan 0.000 0.420 75 D N 3.590 123.669 120.400 -0.535 0.000 2.354 75 D HA 0.151 4.785 4.640 -0.010 0.000 0.230 75 D C -1.371 174.557 176.300 -0.619 0.000 1.361 75 D CA -0.184 53.575 54.000 -0.402 0.000 0.992 75 D CB 0.373 40.968 40.800 -0.341 0.000 1.409 75 D HN 0.424 nan 8.370 nan 0.000 0.573 76 Y N 1.259 121.544 120.300 -0.025 0.000 2.571 76 Y HA 0.157 4.701 4.550 -0.010 0.000 0.275 76 Y C 1.371 177.290 175.900 0.031 0.000 1.179 76 Y CA -0.286 57.804 58.100 -0.017 0.000 1.242 76 Y CB 0.413 38.888 38.460 0.025 0.000 1.126 76 Y HN 0.250 nan 8.280 nan 0.000 0.524 77 T N -3.425 111.217 114.554 0.147 0.000 2.898 77 T HA 0.025 4.369 4.350 -0.010 0.000 0.301 77 T C 1.273 176.022 174.700 0.081 0.000 1.049 77 T CA 0.134 62.323 62.100 0.149 0.000 1.095 77 T CB 1.870 70.897 68.868 0.264 0.000 0.976 77 T HN 0.217 nan 8.240 nan 0.000 0.539 78 E N 1.691 121.927 120.200 0.060 0.000 2.051 78 E HA -0.083 4.261 4.350 -0.010 0.000 0.192 78 E C 2.657 179.284 176.600 0.046 0.000 0.991 78 E CA 2.004 58.428 56.400 0.040 0.000 0.799 78 E CB -1.006 28.707 29.700 0.020 0.000 0.748 78 E HN 0.961 nan 8.360 nan 0.000 0.449 79 E N -0.752 119.483 120.200 0.058 0.000 2.250 79 E HA 0.359 4.703 4.350 -0.010 0.000 0.192 79 E C 1.235 177.888 176.600 0.087 0.000 0.986 79 E CA 0.883 57.325 56.400 0.070 0.000 0.849 79 E CB -0.256 29.487 29.700 0.071 0.000 0.797 79 E HN 1.080 nan 8.360 nan 0.000 0.482 80 G N -0.915 107.947 108.800 0.103 0.000 3.067 80 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.686 80 G HA3 -0.066 3.888 3.960 -0.010 0.000 0.686 80 G C 0.426 175.395 174.900 0.114 0.000 1.119 80 G CA -0.147 45.002 45.100 0.082 0.000 0.790 80 G HN 0.661 nan 8.290 nan 0.000 0.605 81 I N 1.877 122.504 120.570 0.096 0.000 2.493 81 I HA 0.073 4.237 4.170 -0.010 0.000 0.254 81 I C 2.725 178.836 176.117 -0.009 0.000 1.160 81 I CA 2.249 63.578 61.300 0.049 0.000 1.445 81 I CB -0.018 37.988 38.000 0.009 0.000 1.086 81 I HN 0.932 nan 8.210 nan 0.000 0.433 82 A N -0.121 122.678 122.820 -0.035 0.000 1.908 82 A HA -0.251 4.063 4.320 -0.010 0.000 0.218 82 A C 2.293 179.909 177.584 0.052 0.000 1.181 82 A CA 2.556 54.551 52.037 -0.070 0.000 0.627 82 A CB -1.291 17.534 19.000 -0.292 0.000 0.818 82 A HN 0.451 nan 8.150 nan 0.000 0.445 83 T N -0.476 114.129 114.554 0.085 0.000 2.720 83 T HA -0.161 4.183 4.350 -0.010 0.000 0.268 83 T C 1.894 176.641 174.700 0.079 0.000 1.037 83 T CA 1.771 63.934 62.100 0.105 0.000 1.144 83 T CB -0.231 68.701 68.868 0.108 0.000 0.864 83 T HN 0.619 nan 8.240 nan 0.000 0.444 84 E N 0.736 120.979 120.200 0.070 0.000 2.107 84 E HA 0.052 4.396 4.350 -0.010 0.000 0.191 84 E C 0.834 177.434 176.600 0.000 0.000 0.982 84 E CA 0.435 56.865 56.400 0.050 0.000 0.809 84 E CB -0.515 29.217 29.700 0.053 0.000 0.756 84 E HN 0.459 nan 8.360 nan 0.000 0.459 88 L N 0.890 122.120 121.223 0.012 0.000 2.591 88 L HA 0.315 4.649 4.340 -0.010 0.000 0.228 88 L C 1.014 177.895 176.870 0.019 0.000 1.133 88 L CA 1.067 55.911 54.840 0.008 0.000 0.880 88 L CB 0.814 42.867 42.059 -0.009 0.000 1.033 88 L HN 0.650 nan 8.230 nan 0.000 0.450 89 G N -0.407 108.407 108.800 0.023 0.000 2.179 89 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.220 89 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.220 89 G C 0.184 175.116 174.900 0.053 0.000 0.990 89 G CA -0.149 44.972 45.100 0.035 0.000 0.646 89 G HN 0.055 nan 8.290 nan 0.000 0.517 90 V N 1.697 121.634 119.914 0.037 0.000 2.555 90 V HA 0.521 4.635 4.120 -0.010 0.000 0.286 90 V C 1.310 177.418 176.094 0.024 0.000 1.044 90 V CA 0.638 62.953 62.300 0.025 0.000 1.026 90 V CB 1.295 33.049 31.823 -0.115 0.000 0.981 90 V HN 0.452 nan 8.190 nan 0.000 0.480 91 T N 3.608 118.189 114.554 0.045 0.000 2.918 91 T HA 0.085 4.429 4.350 -0.010 0.000 0.302 91 T C 1.282 175.996 174.700 0.024 0.000 1.045 91 T CA -0.290 61.829 62.100 0.031 0.000 1.114 91 T CB 0.316 69.208 68.868 0.041 0.000 0.965 91 T HN 0.769 nan 8.240 nan 0.000 0.540 92 N N 2.963 121.662 118.700 -0.001 0.000 2.289 92 N HA -0.084 4.650 4.740 -0.010 0.000 0.184 92 N C 1.611 177.132 175.510 0.019 0.000 1.016 92 N CA 0.840 53.886 53.050 -0.006 0.000 0.872 92 N CB -0.387 37.962 38.487 -0.230 0.000 0.973 92 N HN 0.654 nan 8.380 nan 0.000 0.433 93 N N 0.412 119.108 118.700 -0.005 0.000 2.512 93 N HA -0.082 4.652 4.740 -0.010 0.000 0.183 93 N C -0.130 175.393 175.510 0.022 0.000 1.073 93 N CA 0.768 53.819 53.050 0.002 0.000 0.911 93 N CB 0.094 38.580 38.487 -0.001 0.000 0.964 93 N HN 0.059 nan 8.380 nan 0.000 0.447 94 D N -0.687 119.730 120.400 0.028 0.000 2.368 94 D HA 0.251 4.885 4.640 -0.010 0.000 0.218 94 D C -0.460 175.798 176.300 -0.069 0.000 1.112 94 D CA 0.100 54.111 54.000 0.019 0.000 0.834 94 D CB 0.520 41.369 40.800 0.081 0.000 0.953 94 D HN 0.305 nan 8.370 nan 0.000 0.505 95 I N 0.669 121.219 120.570 -0.034 0.000 2.465 95 I HA 0.294 4.458 4.170 -0.010 0.000 0.291 95 I C -0.634 175.397 176.117 -0.143 0.000 1.014 95 I CA -0.922 60.324 61.300 -0.090 0.000 1.093 95 I CB 2.600 40.598 38.000 -0.003 0.000 1.267 95 I HN -0.405 nan 8.210 nan 0.000 0.431 96 V N 7.015 126.721 119.914 -0.348 0.000 2.409 96 V HA 0.318 4.432 4.120 -0.010 0.000 0.291 96 V C 0.174 175.929 176.094 -0.564 0.000 1.020 96 V CA -0.603 61.388 62.300 -0.515 0.000 0.848 96 V CB 1.916 33.114 31.823 -1.041 0.000 0.990 96 V HN 0.498 nan 8.190 nan 0.000 0.430 97 L N 4.525 125.379 121.223 -0.615 0.000 2.395 97 L HA 0.266 4.600 4.340 -0.010 0.000 0.268 97 L C 1.630 177.970 176.870 -0.884 0.000 1.223 97 L CA -0.085 54.150 54.840 -1.008 0.000 1.093 97 L CB 0.333 41.630 42.059 -1.269 0.000 1.349 97 L HN 0.846 nan 8.230 nan 0.000 0.427 98 A N 2.260 124.727 122.820 -0.588 0.000 2.168 98 A HA -0.122 4.192 4.320 -0.010 0.000 0.215 98 A C 1.730 179.212 177.584 -0.169 0.000 1.152 98 A CA 0.565 52.442 52.037 -0.266 0.000 0.716 98 A CB -0.447 18.542 19.000 -0.018 0.000 0.794 98 A HN 0.757 nan 8.150 nan 0.000 0.465 99 F N -1.171 118.685 119.950 -0.157 0.000 2.604 99 F HA 0.161 4.681 4.527 -0.011 0.000 0.298 99 F C 0.836 176.627 175.800 -0.015 0.000 1.131 99 F CA -0.278 57.653 58.000 -0.115 0.000 1.457 99 F CB -1.139 37.750 39.000 -0.185 0.000 1.095 99 F HN 0.268 nan 8.300 nan 0.000 0.574 100 H N 1.699 120.625 119.070 -0.240 0.000 2.487 100 H HA 0.287 4.837 4.556 -0.009 0.000 0.333 100 H C -2.168 173.132 175.328 -0.047 0.000 1.114 100 H CA -2.604 53.390 56.048 -0.091 0.000 1.310 100 H CB 0.677 30.344 29.762 -0.158 0.000 1.462 100 H HN -0.175 nan 8.280 nan 0.000 0.516 101 P HA -0.080 nan 4.420 nan 0.000 0.264 101 P C -2.024 175.315 177.300 0.065 0.000 1.183 101 P CA -0.936 62.214 63.100 0.083 0.000 0.763 101 P CB 0.392 32.135 31.700 0.071 0.000 0.807 102 P HA -0.247 nan 4.420 nan 0.000 0.218 102 P C 0.899 178.216 177.300 0.028 0.000 1.154 102 P CA 1.771 64.888 63.100 0.029 0.000 0.872 102 P CB -0.248 31.473 31.700 0.034 0.000 0.790 103 D N -0.938 119.491 120.400 0.048 0.000 2.378 103 D HA -0.090 4.544 4.640 -0.010 0.000 0.227 103 D C 1.375 177.752 176.300 0.128 0.000 1.012 103 D CA 0.777 54.815 54.000 0.063 0.000 0.905 103 D CB -0.935 39.908 40.800 0.072 0.000 0.895 103 D HN 0.237 nan 8.370 nan 0.000 0.532 104 V N -3.358 116.639 119.914 0.138 0.000 3.643 104 V HA 0.292 4.406 4.120 -0.010 0.000 0.280 104 V C 2.045 178.246 176.094 0.178 0.000 1.351 104 V CA -0.252 62.216 62.300 0.279 0.000 1.073 104 V CB -0.356 31.562 31.823 0.158 0.000 0.863 104 V HN -0.119 nan 8.190 nan 0.000 0.436 105 R N 2.337 122.864 120.500 0.046 0.000 2.120 105 R HA -0.085 4.249 4.340 -0.010 0.000 0.234 105 R C 2.219 178.482 176.300 -0.062 0.000 1.123 105 R CA 1.864 57.976 56.100 0.019 0.000 0.975 105 R CB -0.386 29.897 30.300 -0.029 0.000 0.866 105 R HN 0.782 nan 8.270 nan 0.000 0.446 106 K N -0.203 120.061 120.400 -0.226 0.000 2.360 106 K HA -0.094 4.220 4.320 -0.010 0.000 0.201 106 K C 0.794 177.118 176.600 -0.460 0.000 1.046 106 K CA 1.260 57.321 56.287 -0.377 0.000 0.945 106 K CB -0.069 32.127 32.500 -0.506 0.000 0.750 106 K HN 0.096 nan 8.250 nan 0.000 0.464 107 F N 2.184 122.130 119.950 -0.007 0.000 2.765 107 F HA 0.084 4.606 4.527 -0.009 0.000 0.302 107 F C 1.279 177.080 175.800 0.001 0.000 1.111 107 F CA 0.052 58.045 58.000 -0.011 0.000 1.359 107 F CB -0.101 38.886 39.000 -0.022 0.000 1.097 107 F HN 0.082 nan 8.300 nan 0.000 0.577 108 T N -3.647 110.987 114.554 0.134 0.000 2.884 108 T HA 0.213 4.557 4.350 -0.010 0.000 0.277 108 T C 0.629 175.345 174.700 0.026 0.000 0.976 108 T CA -0.623 61.564 62.100 0.144 0.000 0.956 108 T CB 1.289 70.317 68.868 0.266 0.000 1.113 108 T HN -0.156 nan 8.240 nan 0.000 0.554 109 D N -0.362 120.000 120.400 -0.063 0.000 2.336 109 D HA 0.286 4.920 4.640 -0.010 0.000 0.229 109 D C -0.504 175.414 176.300 -0.636 0.000 1.061 109 D CA 0.233 54.017 54.000 -0.360 0.000 0.875 109 D CB -0.338 40.145 40.800 -0.528 0.000 0.904 109 D HN 0.394 nan 8.370 nan 0.000 0.525 110 F N 0.089 120.008 119.950 -0.051 0.000 2.613 110 F HA 0.602 5.122 4.527 -0.011 0.000 0.342 110 F C 0.742 176.476 175.800 -0.110 0.000 1.066 110 F CA -1.660 56.286 58.000 -0.090 0.000 1.002 110 F CB 0.568 39.493 39.000 -0.125 0.000 1.319 110 F HN -0.316 nan 8.300 nan 0.000 0.495 111 A N 0.292 123.146 122.820 0.055 0.000 2.483 111 A HA 0.317 4.631 4.320 -0.010 0.000 0.238 111 A C 0.916 178.450 177.584 -0.083 0.000 1.070 111 A CA 0.104 52.118 52.037 -0.039 0.000 0.770 111 A CB -0.151 18.813 19.000 -0.060 0.000 1.008 111 A HN 0.861 nan 8.150 nan 0.000 0.497 112 T N 0.849 115.352 114.554 -0.085 0.000 2.896 112 T HA 0.350 4.694 4.350 -0.010 0.000 0.263 112 T C 0.852 175.485 174.700 -0.111 0.000 1.050 112 T CA 1.605 63.648 62.100 -0.095 0.000 1.140 112 T CB -0.157 68.665 68.868 -0.076 0.000 0.877 112 T HN 1.231 nan 8.240 nan 0.000 0.457 113 A N 0.000 122.770 122.820 -0.084 0.000 2.254 113 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 113 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 113 A CB 0.000 19.046 19.000 0.077 0.000 0.831 113 A HN 0.000 nan 8.150 nan 0.000 0.486