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 2wkf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PXCEVITNVN LPDDNVQSTL SQIENAISDV MGKXXGYIMS NYDYQKNLRF DATA SEQUENCE GGSNEAYCFV RITSIGGINR SNNSALADQI TKLLVSNLNV KSRRIYVEFR DATA SEQUENCE DCSAQN 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 0.000 177.293 177.300 -0.012 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 4 E N 4.543 124.631 120.200 -0.187 0.000 2.234 4 E HA 0.696 5.070 4.350 0.039 0.000 0.266 4 E C -1.211 175.232 176.600 -0.261 0.000 0.877 4 E CA -0.863 55.429 56.400 -0.179 0.000 0.758 4 E CB 1.963 31.570 29.700 -0.154 0.000 1.170 4 E HN 0.376 nan 8.360 nan 0.000 0.415 5 V N 4.405 124.183 119.914 -0.227 0.000 2.333 5 V HA 0.305 4.448 4.120 0.039 0.000 0.274 5 V C -0.138 175.760 176.094 -0.327 0.000 1.028 5 V CA -0.535 61.580 62.300 -0.308 0.000 0.851 5 V CB 0.363 31.998 31.823 -0.314 0.000 1.000 5 V HN 0.654 nan 8.190 nan 0.000 0.456 6 I N 4.656 125.077 120.570 -0.249 0.000 2.330 6 I HA 0.588 4.781 4.170 0.039 0.000 0.289 6 I C 0.162 176.224 176.117 -0.093 0.000 1.001 6 I CA 0.148 61.379 61.300 -0.114 0.000 1.193 6 I CB 1.706 39.740 38.000 0.057 0.000 1.345 6 I HN 0.646 nan 8.210 nan 0.000 0.461 7 T N 2.940 117.418 114.554 -0.127 0.000 2.889 7 T HA 0.245 4.618 4.350 0.039 0.000 0.315 7 T C 0.164 174.894 174.700 0.050 0.000 1.291 7 T CA -0.776 61.283 62.100 -0.068 0.000 1.028 7 T CB 1.218 69.951 68.868 -0.225 0.000 1.235 7 T HN 0.677 nan 8.240 nan 0.000 0.491 8 N N 1.762 120.533 118.700 0.119 0.000 2.398 8 N HA 0.115 4.878 4.740 0.039 0.000 0.188 8 N C 0.108 175.822 175.510 0.339 0.000 1.122 8 N CA -0.071 53.066 53.050 0.145 0.000 0.866 8 N CB -0.004 38.550 38.487 0.112 0.000 0.970 8 N HN 0.301 nan 8.380 nan 0.000 0.462 9 V N 1.526 121.626 119.914 0.311 0.000 2.455 9 V HA 0.089 4.232 4.120 0.039 0.000 0.273 9 V C 0.179 176.466 176.094 0.321 0.000 1.045 9 V CA -0.769 61.711 62.300 0.299 0.000 0.976 9 V CB 0.349 32.292 31.823 0.201 0.000 0.993 9 V HN 0.263 nan 8.190 nan 0.000 0.475 10 N N 4.532 123.276 118.700 0.073 0.000 2.411 10 N HA 0.405 5.169 4.740 0.039 0.000 0.259 10 N C -1.090 174.294 175.510 -0.209 0.000 1.103 10 N CA -0.147 52.657 53.050 -0.410 0.000 0.954 10 N CB 0.911 39.157 38.487 -0.403 0.000 1.085 10 N HN 0.551 nan 8.380 nan 0.000 0.485 11 L N 5.365 126.424 121.223 -0.273 0.000 2.408 11 L HA 0.636 5.000 4.340 0.039 0.000 0.268 11 L C -2.290 174.405 176.870 -0.291 0.000 0.986 11 L CA -1.970 52.722 54.840 -0.246 0.000 0.820 11 L CB 1.985 43.867 42.059 -0.295 0.000 1.303 11 L HN 0.515 nan 8.230 nan 0.000 0.411 12 P HA 0.143 nan 4.420 nan 0.000 0.269 12 P C -0.166 177.018 177.300 -0.193 0.000 1.209 12 P CA -0.115 62.883 63.100 -0.171 0.000 0.776 12 P CB 0.599 32.230 31.700 -0.116 0.000 0.876 13 D N 1.126 121.430 120.400 -0.160 0.000 2.172 13 D HA -0.213 4.450 4.640 0.039 0.000 0.196 13 D C 1.363 177.577 176.300 -0.142 0.000 0.999 13 D CA 1.626 55.533 54.000 -0.154 0.000 0.856 13 D CB -0.431 40.310 40.800 -0.097 0.000 0.934 13 D HN 0.581 nan 8.370 nan 0.000 0.453 14 D N -0.216 120.117 120.400 -0.112 0.000 2.149 14 D HA -0.063 4.600 4.640 0.039 0.000 0.201 14 D C 1.649 177.890 176.300 -0.099 0.000 0.972 14 D CA 0.842 54.789 54.000 -0.089 0.000 0.835 14 D CB -0.003 40.757 40.800 -0.067 0.000 0.966 14 D HN 0.140 nan 8.370 nan 0.000 0.476 15 N N -0.475 118.153 118.700 -0.121 0.000 2.120 15 N HA -0.137 4.626 4.740 0.039 0.000 0.188 15 N C 1.868 177.280 175.510 -0.164 0.000 1.024 15 N CA 1.008 53.984 53.050 -0.123 0.000 0.852 15 N CB 0.189 38.597 38.487 -0.131 0.000 1.003 15 N HN 0.090 nan 8.380 nan 0.000 0.424 16 V N 1.781 121.535 119.914 -0.266 0.000 2.287 16 V HA -0.233 3.911 4.120 0.039 0.000 0.248 16 V C 2.404 178.402 176.094 -0.160 0.000 1.053 16 V CA 1.576 63.661 62.300 -0.358 0.000 1.027 16 V CB -0.534 30.972 31.823 -0.529 0.000 0.646 16 V HN 0.313 nan 8.190 nan 0.000 0.447 17 Q N -0.430 119.298 119.800 -0.120 0.000 2.124 17 Q HA -0.165 4.199 4.340 0.039 0.000 0.202 17 Q C 2.586 178.558 176.000 -0.047 0.000 0.977 17 Q CA 1.989 57.753 55.803 -0.065 0.000 0.850 17 Q CB -0.708 27.997 28.738 -0.056 0.000 0.901 17 Q HN 0.636 nan 8.270 nan 0.000 0.429 18 S N -0.363 115.304 115.700 -0.056 0.000 2.355 18 S HA -0.115 4.379 4.470 0.039 0.000 0.222 18 S C 1.918 176.503 174.600 -0.026 0.000 1.031 18 S CA 1.700 59.877 58.200 -0.039 0.000 0.993 18 S CB -0.079 63.094 63.200 -0.045 0.000 0.859 18 S HN 0.432 nan 8.310 nan 0.000 0.453 19 T N 2.791 117.329 114.554 -0.027 0.000 2.777 19 T HA 0.071 4.445 4.350 0.039 0.000 0.266 19 T C 1.742 176.450 174.700 0.014 0.000 1.040 19 T CA 1.232 63.333 62.100 0.002 0.000 1.141 19 T CB -0.338 68.547 68.868 0.028 0.000 0.868 19 T HN 0.303 nan 8.240 nan 0.000 0.444 20 L N 0.781 122.013 121.223 0.016 0.000 2.093 20 L HA -0.073 4.291 4.340 0.039 0.000 0.208 20 L C 2.857 179.728 176.870 0.001 0.000 1.085 20 L CA 0.912 55.762 54.840 0.018 0.000 0.755 20 L CB -0.576 41.498 42.059 0.025 0.000 0.904 20 L HN 0.282 nan 8.230 nan 0.000 0.435 21 S N -0.436 115.260 115.700 -0.006 0.000 2.368 21 S HA -0.218 4.275 4.470 0.039 0.000 0.225 21 S C 1.949 176.545 174.600 -0.007 0.000 1.030 21 S CA 1.336 59.531 58.200 -0.008 0.000 0.999 21 S CB -0.014 63.179 63.200 -0.011 0.000 0.844 21 S HN 0.451 nan 8.310 nan 0.000 0.459 22 Q N 0.237 120.033 119.800 -0.007 0.000 2.084 22 Q HA -0.042 4.321 4.340 0.039 0.000 0.202 22 Q C 2.187 178.183 176.000 -0.007 0.000 0.978 22 Q CA 1.763 57.562 55.803 -0.006 0.000 0.844 22 Q CB -0.300 28.434 28.738 -0.005 0.000 0.898 22 Q HN 0.568 nan 8.270 nan 0.000 0.426 23 I N 0.841 121.406 120.570 -0.007 0.000 2.163 23 I HA -0.296 3.898 4.170 0.039 0.000 0.243 23 I C 2.073 178.183 176.117 -0.012 0.000 1.085 23 I CA 1.348 62.639 61.300 -0.014 0.000 1.347 23 I CB -0.186 37.802 38.000 -0.021 0.000 1.044 23 I HN 0.236 nan 8.210 nan 0.000 0.408 24 E N 0.668 120.862 120.200 -0.009 0.000 2.085 24 E HA -0.233 4.140 4.350 0.039 0.000 0.194 24 E C 1.911 178.509 176.600 -0.004 0.000 0.994 24 E CA 1.405 57.801 56.400 -0.007 0.000 0.801 24 E CB -0.127 29.569 29.700 -0.007 0.000 0.743 24 E HN 0.446 nan 8.360 nan 0.000 0.453 25 N N 0.708 119.406 118.700 -0.005 0.000 2.104 25 N HA -0.181 4.582 4.740 0.039 0.000 0.190 25 N C 1.640 177.149 175.510 -0.001 0.000 1.024 25 N CA 1.426 54.474 53.050 -0.003 0.000 0.853 25 N CB -0.512 37.973 38.487 -0.004 0.000 1.008 25 N HN 0.176 nan 8.380 nan 0.000 0.424 26 A N 0.811 123.630 122.820 -0.002 0.000 1.933 26 A HA -0.070 4.274 4.320 0.039 0.000 0.218 26 A C 2.315 179.903 177.584 0.007 0.000 1.175 26 A CA 0.961 52.999 52.037 0.001 0.000 0.628 26 A CB -0.638 18.360 19.000 -0.002 0.000 0.814 26 A HN 0.239 nan 8.150 nan 0.000 0.444 27 I N -0.304 120.270 120.570 0.007 0.000 2.202 27 I HA -0.215 3.978 4.170 0.039 0.000 0.242 27 I C 2.722 178.846 176.117 0.011 0.000 1.091 27 I CA 1.348 62.657 61.300 0.015 0.000 1.368 27 I CB -0.369 37.638 38.000 0.012 0.000 1.058 27 I HN 0.235 nan 8.210 nan 0.000 0.410 28 S N 0.817 116.520 115.700 0.005 0.000 2.359 28 S HA -0.241 4.253 4.470 0.039 0.000 0.222 28 S C 1.629 176.231 174.600 0.002 0.000 1.038 28 S CA 1.839 60.040 58.200 0.002 0.000 1.051 28 S CB -0.523 62.677 63.200 0.000 0.000 0.944 28 S HN 0.436 nan 8.310 nan 0.000 0.433 29 D N 1.165 121.566 120.400 0.002 0.000 2.106 29 D HA -0.091 4.572 4.640 0.039 0.000 0.191 29 D C 2.027 178.327 176.300 0.001 0.000 0.997 29 D CA 0.958 54.959 54.000 0.001 0.000 0.834 29 D CB -0.838 39.962 40.800 0.001 0.000 0.956 29 D HN 0.210 nan 8.370 nan 0.000 0.448 30 V N 1.452 121.368 119.914 0.004 0.000 2.568 30 V HA -0.207 3.936 4.120 0.039 0.000 0.253 30 V C 2.182 178.274 176.094 -0.002 0.000 1.072 30 V CA 1.797 64.099 62.300 0.004 0.000 1.084 30 V CB -0.512 31.319 31.823 0.014 0.000 0.676 30 V HN 0.384 nan 8.190 nan 0.000 0.469 31 M N -2.043 117.557 119.600 -0.001 0.000 2.331 31 M HA 0.444 4.948 4.480 0.039 0.000 0.266 31 M C 1.366 177.663 176.300 -0.006 0.000 1.055 31 M CA 1.151 56.448 55.300 -0.005 0.000 1.048 31 M CB 0.750 33.349 32.600 -0.003 0.000 1.460 31 M HN 0.241 nan 8.290 nan 0.000 0.519 32 G N 2.694 111.492 108.800 -0.004 0.000 2.595 32 G HA2 -0.324 3.660 3.960 0.039 0.000 0.297 32 G HA3 -0.324 3.660 3.960 0.039 0.000 0.297 32 G C -0.259 174.639 174.900 -0.003 0.000 1.181 32 G CA 0.708 45.806 45.100 -0.004 0.000 0.963 32 G HN 0.516 nan 8.290 nan 0.000 0.541 37 Y N 0.868 121.167 120.300 -0.001 0.000 2.584 37 Y HA 0.753 5.326 4.550 0.039 0.000 0.358 37 Y C -0.242 175.658 175.900 -0.001 0.000 1.028 37 Y CA -0.946 57.153 58.100 -0.001 0.000 1.148 37 Y CB -0.068 nan 38.460 nan 0.000 1.126 37 Y HN 0.744 nan 8.280 nan 0.000 0.658 38 I N -2.182 118.387 120.570 -0.002 0.000 3.042 38 I HA 0.879 5.073 4.170 0.039 0.000 0.310 38 I C -0.647 175.467 176.117 -0.006 0.000 1.117 38 I CA -2.511 58.787 61.300 -0.004 0.000 1.003 38 I CB 2.383 40.381 38.000 -0.003 0.000 1.228 38 I HN 0.342 nan 8.210 nan 0.000 0.443 39 M N 2.788 122.383 119.600 -0.009 0.000 2.367 39 M HA 0.667 5.170 4.480 0.039 0.000 0.339 39 M C -0.310 175.980 176.300 -0.017 0.000 1.177 39 M CA -0.278 55.016 55.300 -0.010 0.000 1.068 39 M CB 1.801 34.395 32.600 -0.010 0.000 1.602 39 M HN 0.899 nan 8.290 nan 0.000 0.457 40 S N 1.734 117.427 115.700 -0.012 0.000 2.564 40 S HA 0.829 5.322 4.470 0.039 0.000 0.274 40 S C -1.278 173.324 174.600 0.003 0.000 1.124 40 S CA -0.887 57.304 58.200 -0.015 0.000 0.869 40 S CB 2.312 65.505 63.200 -0.013 0.000 1.105 40 S HN 0.764 nan 8.310 nan 0.000 0.472 41 N N -0.465 118.240 118.700 0.007 0.000 2.598 41 N HA 0.389 5.152 4.740 0.039 0.000 0.263 41 N C -2.482 173.077 175.510 0.082 0.000 1.254 41 N CA -0.507 52.569 53.050 0.044 0.000 0.863 41 N CB 1.639 40.140 38.487 0.023 0.000 1.586 41 N HN 0.812 nan 8.380 nan 0.000 0.491 42 Y N 1.396 121.688 120.300 -0.014 0.000 2.376 42 Y HA 0.367 4.942 4.550 0.042 0.000 0.326 42 Y C -1.108 174.812 175.900 0.035 0.000 0.970 42 Y CA -0.723 57.377 58.100 0.000 0.000 1.248 42 Y CB 0.927 39.388 38.460 0.001 0.000 1.117 42 Y HN 0.441 nan 8.280 nan 0.000 0.476 43 D N 5.516 125.935 120.400 0.032 0.000 2.443 43 D HA 0.052 4.715 4.640 0.039 0.000 0.221 43 D C -1.323 175.027 176.300 0.083 0.000 1.097 43 D CA -0.219 53.831 54.000 0.083 0.000 0.865 43 D CB 0.148 40.960 40.800 0.019 0.000 1.034 43 D HN 0.516 nan 8.370 nan 0.000 0.511 44 Y N 3.878 124.248 120.300 0.116 0.000 2.531 44 Y HA 0.268 4.842 4.550 0.039 0.000 0.347 44 Y C -0.635 175.310 175.900 0.076 0.000 1.024 44 Y CA -0.069 58.107 58.100 0.127 0.000 1.306 44 Y CB 0.523 39.124 38.460 0.235 0.000 1.149 44 Y HN 0.222 nan 8.280 nan 0.000 0.527 45 Q N 7.193 126.795 119.800 -0.330 0.000 2.674 45 Q HA 0.110 4.474 4.340 0.039 0.000 0.249 45 Q C 0.801 176.558 176.000 -0.405 0.000 1.011 45 Q CA -0.369 55.248 55.803 -0.309 0.000 0.734 45 Q CB 1.268 29.949 28.738 -0.096 0.000 1.201 45 Q HN 0.925 nan 8.270 nan 0.000 0.498 46 K N -0.208 119.776 120.400 -0.693 0.000 2.218 46 K HA -0.108 4.236 4.320 0.039 0.000 0.205 46 K C 0.722 177.234 176.600 -0.147 0.000 1.046 46 K CA 1.200 57.219 56.287 -0.447 0.000 0.933 46 K CB 0.285 32.581 32.500 -0.339 0.000 0.728 46 K HN 0.104 nan 8.250 nan 0.000 0.454 47 N N 0.926 119.551 118.700 -0.126 0.000 2.336 47 N HA 0.025 4.789 4.740 0.039 0.000 0.189 47 N C -0.102 175.388 175.510 -0.034 0.000 1.113 47 N CA -0.125 52.891 53.050 -0.058 0.000 0.858 47 N CB 0.028 38.484 38.487 -0.050 0.000 0.970 47 N HN 0.146 nan 8.380 nan 0.000 0.471 48 L N 1.975 123.183 121.223 -0.024 0.000 2.540 48 L HA 0.001 4.364 4.340 0.039 0.000 0.276 48 L C 0.087 176.962 176.870 0.009 0.000 1.212 48 L CA 0.580 55.429 54.840 0.015 0.000 0.893 48 L CB 0.208 42.317 42.059 0.084 0.000 1.138 48 L HN -0.018 nan 8.230 nan 0.000 0.491 49 R N 4.748 125.227 120.500 -0.035 0.000 2.711 49 R HA 0.637 5.000 4.340 0.039 0.000 0.284 49 R C -1.487 174.722 176.300 -0.151 0.000 0.968 49 R CA -0.639 55.416 56.100 -0.074 0.000 0.924 49 R CB 1.914 32.169 30.300 -0.074 0.000 1.162 49 R HN 0.569 nan 8.270 nan 0.000 0.465 50 F N 0.103 119.800 119.950 -0.421 0.000 2.574 50 F HA 0.440 4.989 4.527 0.037 0.000 0.313 50 F C 0.475 176.090 175.800 -0.309 0.000 1.130 50 F CA -0.239 57.430 58.000 -0.552 0.000 0.936 50 F CB 2.153 40.436 39.000 -1.195 0.000 1.219 50 F HN 0.723 nan 8.300 nan 0.000 0.445 51 G N 3.178 111.365 108.800 -1.022 0.000 2.273 51 G HA2 0.118 4.102 3.960 0.039 0.000 0.280 51 G HA3 0.118 4.102 3.960 0.039 0.000 0.280 51 G C 1.059 175.742 174.900 -0.361 0.000 1.047 51 G CA 0.768 45.417 45.100 -0.752 0.000 0.869 51 G HN 2.341 nan 8.290 nan 0.000 0.502 52 G N -2.082 106.549 108.800 -0.281 0.000 2.155 52 G HA2 0.055 4.038 3.960 0.039 0.000 0.257 52 G HA3 0.055 4.038 3.960 0.039 0.000 0.257 52 G C 0.411 175.241 174.900 -0.117 0.000 0.983 52 G CA 1.426 46.425 45.100 -0.168 0.000 0.676 52 G HN 2.216 nan 8.290 nan 0.000 0.528 53 S N -0.954 114.678 115.700 -0.113 0.000 2.521 53 S HA 0.593 5.086 4.470 0.039 0.000 0.295 53 S C 0.481 175.070 174.600 -0.018 0.000 1.098 53 S CA -0.015 58.155 58.200 -0.050 0.000 0.999 53 S CB 1.479 64.663 63.200 -0.027 0.000 1.034 53 S HN 0.331 nan 8.310 nan 0.000 0.483 54 N N 2.574 121.276 118.700 0.003 0.000 2.314 54 N HA 0.133 4.896 4.740 0.039 0.000 0.200 54 N C -0.069 175.478 175.510 0.062 0.000 1.135 54 N CA 0.033 53.099 53.050 0.027 0.000 0.835 54 N CB 0.085 38.583 38.487 0.018 0.000 0.989 54 N HN 0.514 nan 8.380 nan 0.000 0.478 55 E N 0.497 120.739 120.200 0.070 0.000 2.425 55 E HA 0.163 4.536 4.350 0.039 0.000 0.258 55 E C -0.026 176.662 176.600 0.147 0.000 1.151 55 E CA -0.176 56.282 56.400 0.095 0.000 0.958 55 E CB 0.270 30.022 29.700 0.087 0.000 0.968 55 E HN 0.304 nan 8.360 nan 0.000 0.451 56 A N 2.030 124.934 122.820 0.140 0.000 2.567 56 A HA 0.167 4.511 4.320 0.039 0.000 0.240 56 A C -0.645 177.071 177.584 0.220 0.000 1.053 56 A CA 0.594 52.724 52.037 0.156 0.000 0.755 56 A CB -0.324 18.745 19.000 0.114 0.000 0.978 56 A HN 0.519 nan 8.150 nan 0.000 0.507 57 Y N 0.671 121.004 120.300 0.054 0.000 2.521 57 Y HA 0.464 5.034 4.550 0.034 0.000 0.328 57 Y C -1.096 174.806 175.900 0.004 0.000 1.151 57 Y CA -0.965 57.151 58.100 0.027 0.000 1.054 57 Y CB 1.380 39.868 38.460 0.047 0.000 1.338 57 Y HN 0.814 nan 8.280 nan 0.000 0.453 58 C N 5.740 124.572 119.300 -0.779 0.000 2.431 58 C HA 0.609 5.093 4.460 0.039 0.000 0.321 58 C C -1.233 173.303 174.990 -0.755 0.000 1.202 58 C CA -0.917 57.755 59.018 -0.577 0.000 1.398 58 C CB 0.438 27.974 27.740 -0.339 0.000 2.047 58 C HN 0.671 nan 8.230 nan 0.000 0.465 59 F N 3.430 123.071 119.950 -0.515 0.000 2.426 59 F HA 0.735 5.273 4.527 0.017 0.000 0.348 59 F C -0.687 174.966 175.800 -0.245 0.000 1.124 59 F CA -1.135 56.698 58.000 -0.280 0.000 1.008 59 F CB 1.060 40.081 39.000 0.035 0.000 1.139 59 F HN 0.400 nan 8.300 nan 0.000 0.452 60 V N 7.498 127.069 119.914 -0.573 0.000 2.357 60 V HA 0.503 4.647 4.120 0.039 0.000 0.284 60 V C -0.360 175.230 176.094 -0.839 0.000 1.018 60 V CA -0.760 61.172 62.300 -0.614 0.000 0.841 60 V CB 1.437 32.999 31.823 -0.435 0.000 0.991 60 V HN 0.735 nan 8.190 nan 0.000 0.437 61 R N 4.805 124.820 120.500 -0.809 0.000 2.393 61 R HA 0.701 5.065 4.340 0.039 0.000 0.315 61 R C -1.349 174.680 176.300 -0.453 0.000 0.952 61 R CA -0.535 55.139 56.100 -0.710 0.000 0.842 61 R CB 1.229 31.098 30.300 -0.717 0.000 1.163 61 R HN 0.714 nan 8.270 nan 0.000 0.450 62 I N 3.623 123.927 120.570 -0.443 0.000 2.355 62 I HA 0.273 4.466 4.170 0.039 0.000 0.288 62 I C -0.453 175.589 176.117 -0.126 0.000 0.999 62 I CA -0.425 60.693 61.300 -0.304 0.000 1.163 62 I CB 2.250 39.979 38.000 -0.453 0.000 1.316 62 I HN 0.525 nan 8.210 nan 0.000 0.454 63 T N 3.606 118.120 114.554 -0.068 0.000 2.779 63 T HA 0.230 4.603 4.350 0.039 0.000 0.280 63 T C 0.417 175.126 174.700 0.015 0.000 0.987 63 T CA -0.502 61.590 62.100 -0.015 0.000 0.966 63 T CB 1.350 70.202 68.868 -0.027 0.000 0.933 63 T HN 0.641 nan 8.240 nan 0.000 0.442 64 S N 1.753 117.477 115.700 0.039 0.000 3.682 64 S HA -0.144 4.349 4.470 0.039 0.000 0.354 64 S C 0.177 174.796 174.600 0.031 0.000 1.034 64 S CA 0.127 58.347 58.200 0.033 0.000 1.084 64 S CB -1.527 61.684 63.200 0.019 0.000 0.903 64 S HN 0.672 nan 8.310 nan 0.000 0.470 65 I N 1.131 121.732 120.570 0.051 0.000 2.307 65 I HA 0.302 4.496 4.170 0.039 0.000 0.289 65 I C 1.652 177.789 176.117 0.032 0.000 1.021 65 I CA -0.166 61.160 61.300 0.043 0.000 1.224 65 I CB 1.097 39.133 38.000 0.059 0.000 1.376 65 I HN 0.367 nan 8.210 nan 0.000 0.470 66 G N 4.355 113.164 108.800 0.015 0.000 2.453 66 G HA2 -0.199 3.784 3.960 0.039 0.000 0.215 66 G HA3 -0.199 3.784 3.960 0.039 0.000 0.215 66 G C 1.558 176.454 174.900 -0.007 0.000 1.201 66 G CA 0.852 45.954 45.100 0.003 0.000 0.784 66 G HN 0.763 nan 8.290 nan 0.000 0.545 67 G N 0.039 108.837 108.800 -0.003 0.000 2.537 67 G HA2 -0.057 3.927 3.960 0.039 0.000 0.220 67 G HA3 -0.057 3.927 3.960 0.039 0.000 0.220 67 G C 0.572 175.460 174.900 -0.019 0.000 1.111 67 G CA 0.202 45.297 45.100 -0.009 0.000 0.748 67 G HN 0.292 nan 8.290 nan 0.000 0.564 68 I N 1.599 122.157 120.570 -0.020 0.000 2.325 68 I HA 0.265 4.458 4.170 0.039 0.000 0.291 68 I C -0.011 176.036 176.117 -0.118 0.000 1.019 68 I CA -1.112 60.156 61.300 -0.054 0.000 1.302 68 I CB 0.269 38.266 38.000 -0.006 0.000 1.401 68 I HN 0.125 nan 8.210 nan 0.000 0.485 69 N N 4.130 122.747 118.700 -0.138 0.000 2.577 69 N HA 0.497 5.260 4.740 0.039 0.000 0.285 69 N C 1.105 176.503 175.510 -0.187 0.000 1.309 69 N CA -0.736 52.229 53.050 -0.141 0.000 0.798 69 N CB 1.093 39.529 38.487 -0.085 0.000 1.463 69 N HN 0.430 nan 8.380 nan 0.000 0.518 70 R N 0.072 120.480 120.500 -0.155 0.000 2.159 70 R HA -0.084 4.279 4.340 0.039 0.000 0.237 70 R C 2.089 178.320 176.300 -0.115 0.000 1.131 70 R CA 2.068 58.079 56.100 -0.148 0.000 0.982 70 R CB -1.544 28.699 30.300 -0.096 0.000 0.868 70 R HN 0.578 nan 8.270 nan 0.000 0.453 71 S N 1.037 116.682 115.700 -0.091 0.000 2.442 71 S HA -0.149 4.344 4.470 0.039 0.000 0.236 71 S C 0.881 175.441 174.600 -0.065 0.000 1.007 71 S CA 1.633 59.794 58.200 -0.065 0.000 0.965 71 S CB -0.212 62.959 63.200 -0.050 0.000 0.773 71 S HN 0.885 nan 8.310 nan 0.000 0.504 72 N N -0.154 118.491 118.700 -0.092 0.000 2.081 72 N HA 0.098 4.861 4.740 0.039 0.000 0.230 72 N C 0.581 176.033 175.510 -0.097 0.000 1.351 72 N CA 0.217 53.223 53.050 -0.073 0.000 0.840 72 N CB -0.450 38.008 38.487 -0.048 0.000 1.189 72 N HN 0.287 nan 8.380 nan 0.000 0.503 73 N N 1.075 119.648 118.700 -0.212 0.000 2.120 73 N HA -0.106 4.658 4.740 0.039 0.000 0.188 73 N C 1.143 176.627 175.510 -0.043 0.000 1.024 73 N CA 1.697 54.533 53.050 -0.356 0.000 0.852 73 N CB -0.783 37.137 38.487 -0.945 0.000 1.003 73 N HN 0.108 nan 8.380 nan 0.000 0.424 74 S N 1.105 116.781 115.700 -0.039 0.000 2.359 74 S HA -0.113 4.380 4.470 0.039 0.000 0.223 74 S C 2.180 176.804 174.600 0.041 0.000 1.039 74 S CA 1.658 59.873 58.200 0.025 0.000 1.042 74 S CB -0.829 62.374 63.200 0.005 0.000 0.915 74 S HN 0.695 nan 8.310 nan 0.000 0.439 75 A N 1.171 124.003 122.820 0.020 0.000 1.933 75 A HA -0.040 4.303 4.320 0.039 0.000 0.218 75 A C 2.127 179.734 177.584 0.038 0.000 1.175 75 A CA 1.355 53.405 52.037 0.022 0.000 0.628 75 A CB -0.691 18.314 19.000 0.008 0.000 0.814 75 A HN 0.383 nan 8.150 nan 0.000 0.444 76 L N -0.119 121.144 121.223 0.066 0.000 1.994 76 L HA -0.085 4.278 4.340 0.039 0.000 0.208 76 L C 2.737 179.658 176.870 0.085 0.000 1.071 76 L CA 2.265 57.162 54.840 0.096 0.000 0.745 76 L CB -1.030 41.140 42.059 0.186 0.000 0.892 76 L HN 0.355 nan 8.230 nan 0.000 0.431 77 A N -0.964 121.935 122.820 0.132 0.000 1.908 77 A HA -0.311 4.033 4.320 0.039 0.000 0.218 77 A C 2.113 179.706 177.584 0.014 0.000 1.181 77 A CA 2.107 54.179 52.037 0.058 0.000 0.627 77 A CB -1.036 18.026 19.000 0.104 0.000 0.818 77 A HN 0.597 nan 8.150 nan 0.000 0.445 78 D N -1.191 119.226 120.400 0.028 0.000 2.117 78 D HA -0.134 4.530 4.640 0.039 0.000 0.198 78 D C 2.198 178.500 176.300 0.004 0.000 0.982 78 D CA 1.348 55.357 54.000 0.014 0.000 0.828 78 D CB -0.129 40.682 40.800 0.019 0.000 0.967 78 D HN 0.536 nan 8.370 nan 0.000 0.464 79 Q N -0.219 119.585 119.800 0.007 0.000 2.050 79 Q HA -0.136 4.228 4.340 0.039 0.000 0.202 79 Q C 2.483 178.476 176.000 -0.012 0.000 0.980 79 Q CA 1.064 56.867 55.803 0.000 0.000 0.840 79 Q CB -0.055 28.686 28.738 0.005 0.000 0.898 79 Q HN 0.465 nan 8.270 nan 0.000 0.424 80 I N 0.252 120.807 120.570 -0.023 0.000 2.252 80 I HA -0.236 3.958 4.170 0.039 0.000 0.245 80 I C 2.280 178.367 176.117 -0.051 0.000 1.102 80 I CA 1.110 62.382 61.300 -0.047 0.000 1.385 80 I CB -0.409 37.541 38.000 -0.083 0.000 1.064 80 I HN 0.176 nan 8.210 nan 0.000 0.414 81 T N 0.892 115.416 114.554 -0.049 0.000 2.665 81 T HA -0.224 4.149 4.350 0.039 0.000 0.268 81 T C 1.892 176.576 174.700 -0.026 0.000 1.035 81 T CA 1.472 63.544 62.100 -0.045 0.000 1.151 81 T CB -0.207 68.642 68.868 -0.032 0.000 0.862 81 T HN 0.317 nan 8.240 nan 0.000 0.438 82 K N 0.608 120.999 120.400 -0.014 0.000 2.057 82 K HA 0.060 4.404 4.320 0.039 0.000 0.207 82 K C 2.287 178.883 176.600 -0.007 0.000 1.049 82 K CA 0.924 57.208 56.287 -0.006 0.000 0.931 82 K CB -0.356 32.143 32.500 -0.001 0.000 0.714 82 K HN 0.291 nan 8.250 nan 0.000 0.440 83 L N 0.869 122.086 121.223 -0.010 0.000 2.131 83 L HA -0.188 4.176 4.340 0.039 0.000 0.210 83 L C 2.199 179.067 176.870 -0.003 0.000 1.092 83 L CA 1.049 55.885 54.840 -0.006 0.000 0.759 83 L CB -0.303 41.750 42.059 -0.009 0.000 0.903 83 L HN 0.190 nan 8.230 nan 0.000 0.435 84 L N -1.104 120.111 121.223 -0.013 0.000 2.162 84 L HA -0.096 4.267 4.340 0.039 0.000 0.205 84 L C 2.629 179.497 176.870 -0.003 0.000 1.086 84 L CA 0.619 55.453 54.840 -0.010 0.000 0.778 84 L CB -0.519 41.512 42.059 -0.046 0.000 0.928 84 L HN 0.198 nan 8.230 nan 0.000 0.446 85 V N -2.318 117.592 119.914 -0.006 0.000 2.343 85 V HA -0.233 3.911 4.120 0.039 0.000 0.247 85 V C 2.405 178.505 176.094 0.010 0.000 1.051 85 V CA 2.268 64.570 62.300 0.004 0.000 1.036 85 V CB -0.374 31.453 31.823 0.006 0.000 0.654 85 V HN 0.373 nan 8.190 nan 0.000 0.451 86 S N 1.723 117.427 115.700 0.007 0.000 2.348 86 S HA -0.161 4.333 4.470 0.039 0.000 0.221 86 S C 1.804 176.410 174.600 0.011 0.000 1.033 86 S CA 2.152 60.356 58.200 0.008 0.000 1.010 86 S CB -0.643 62.560 63.200 0.004 0.000 0.891 86 S HN 0.754 nan 8.310 nan 0.000 0.442 87 N N 0.505 119.214 118.700 0.014 0.000 2.395 87 N HA 0.164 4.927 4.740 0.039 0.000 0.175 87 N C 0.874 176.402 175.510 0.030 0.000 1.029 87 N CA 0.504 53.564 53.050 0.017 0.000 0.897 87 N CB -0.085 38.413 38.487 0.019 0.000 0.991 87 N HN 0.207 nan 8.380 nan 0.000 0.441 88 L N -0.238 121.010 121.223 0.042 0.000 2.731 88 L HA 0.260 4.623 4.340 0.039 0.000 0.240 88 L C 0.162 177.059 176.870 0.046 0.000 1.120 88 L CA 0.067 54.943 54.840 0.060 0.000 0.913 88 L CB -0.527 41.584 42.059 0.087 0.000 1.213 88 L HN 0.048 nan 8.230 nan 0.000 0.515 89 N N -0.238 118.482 118.700 0.033 0.000 2.783 89 N HA -0.166 4.598 4.740 0.039 0.000 0.247 89 N C -0.914 174.618 175.510 0.037 0.000 1.089 89 N CA 0.523 53.592 53.050 0.032 0.000 0.690 89 N CB -1.114 37.392 38.487 0.032 0.000 0.991 89 N HN 0.018 nan 8.380 nan 0.000 0.552 90 V N 0.690 120.622 119.914 0.030 0.000 2.532 90 V HA 0.337 4.480 4.120 0.039 0.000 0.295 90 V C 0.916 177.027 176.094 0.028 0.000 1.041 90 V CA -0.836 61.483 62.300 0.031 0.000 0.926 90 V CB 1.747 33.574 31.823 0.006 0.000 0.992 90 V HN 0.133 nan 8.190 nan 0.000 0.457 91 K N 2.006 122.433 120.400 0.044 0.000 2.412 91 K HA 0.097 4.440 4.320 0.039 0.000 0.281 91 K C 1.432 178.055 176.600 0.037 0.000 1.027 91 K CA 0.483 56.797 56.287 0.046 0.000 0.989 91 K CB 0.738 33.278 32.500 0.067 0.000 0.935 91 K HN 0.915 nan 8.250 nan 0.000 0.475 92 S N 3.202 118.920 115.700 0.030 0.000 2.402 92 S HA -0.247 4.246 4.470 0.039 0.000 0.233 92 S C 1.878 176.503 174.600 0.043 0.000 1.030 92 S CA 1.115 59.329 58.200 0.023 0.000 1.003 92 S CB -0.157 63.059 63.200 0.026 0.000 0.813 92 S HN 0.665 nan 8.310 nan 0.000 0.477 93 R N 1.291 121.832 120.500 0.068 0.000 2.200 93 R HA 0.057 4.421 4.340 0.039 0.000 0.234 93 R C 1.350 177.735 176.300 0.142 0.000 1.127 93 R CA 0.977 57.141 56.100 0.107 0.000 0.989 93 R CB -0.035 30.333 30.300 0.114 0.000 0.869 93 R HN 0.428 nan 8.270 nan 0.000 0.459 94 R N -0.033 120.534 120.500 0.112 0.000 2.652 94 R HA 0.297 4.660 4.340 0.039 0.000 0.372 94 R C -0.702 175.517 176.300 -0.134 0.000 1.104 94 R CA -0.136 56.051 56.100 0.144 0.000 1.072 94 R CB 0.725 31.193 30.300 0.280 0.000 1.367 94 R HN 0.091 nan 8.270 nan 0.000 0.577 95 I N 0.810 121.305 120.570 -0.124 0.000 2.382 95 I HA 0.215 4.408 4.170 0.039 0.000 0.286 95 I C -1.060 174.993 176.117 -0.106 0.000 1.002 95 I CA -1.064 60.102 61.300 -0.224 0.000 1.135 95 I CB 1.199 39.113 38.000 -0.144 0.000 1.288 95 I HN 0.002 nan 8.210 nan 0.000 0.448 96 Y N 7.308 127.419 120.300 -0.315 0.000 2.328 96 Y HA 0.620 5.190 4.550 0.033 0.000 0.336 96 Y C -1.008 174.866 175.900 -0.043 0.000 0.960 96 Y CA -0.943 57.084 58.100 -0.122 0.000 1.134 96 Y CB 1.363 39.766 38.460 -0.095 0.000 1.166 96 Y HN 0.234 nan 8.280 nan 0.000 0.464 97 V N 6.845 126.380 119.914 -0.633 0.000 2.370 97 V HA 0.371 4.515 4.120 0.039 0.000 0.279 97 V C -0.402 175.213 176.094 -0.798 0.000 1.029 97 V CA -0.767 61.154 62.300 -0.631 0.000 0.870 97 V CB 1.290 32.866 31.823 -0.413 0.000 0.984 97 V HN 0.796 nan 8.190 nan 0.000 0.451 98 E N 4.007 123.804 120.200 -0.671 0.000 2.238 98 E HA 0.549 4.922 4.350 0.039 0.000 0.267 98 E C -1.817 174.518 176.600 -0.442 0.000 0.887 98 E CA -0.728 55.436 56.400 -0.394 0.000 0.769 98 E CB 1.777 31.435 29.700 -0.070 0.000 1.187 98 E HN 0.468 nan 8.360 nan 0.000 0.416 99 F N 2.910 122.806 119.950 -0.090 0.000 2.385 99 F HA 0.452 4.998 4.527 0.031 0.000 0.360 99 F C 0.761 176.546 175.800 -0.025 0.000 1.122 99 F CA -0.597 57.364 58.000 -0.065 0.000 1.090 99 F CB 1.257 40.227 39.000 -0.050 0.000 1.150 99 F HN 0.233 nan 8.300 nan 0.000 0.472 100 R N 1.798 122.356 120.500 0.097 0.000 2.720 100 R HA 0.431 4.794 4.340 0.039 0.000 0.272 100 R C -1.201 175.145 176.300 0.078 0.000 0.991 100 R CA -0.967 55.183 56.100 0.083 0.000 1.010 100 R CB 1.477 31.806 30.300 0.048 0.000 1.141 100 R HN 0.500 nan 8.270 nan 0.000 0.494 101 D N 0.903 121.342 120.400 0.064 0.000 2.502 101 D HA 0.316 4.979 4.640 0.039 0.000 0.249 101 D C -0.865 175.458 176.300 0.039 0.000 1.092 101 D CA -0.177 53.851 54.000 0.047 0.000 0.839 101 D CB 1.874 42.699 40.800 0.043 0.000 1.264 101 D HN 0.399 nan 8.370 nan 0.000 0.511 102 C N 0.955 120.274 119.300 0.031 0.000 2.634 102 C HA 0.527 5.010 4.460 0.039 0.000 0.313 102 C C 0.654 175.657 174.990 0.021 0.000 1.198 102 C CA -0.669 58.365 59.018 0.027 0.000 1.605 102 C CB 1.666 29.420 27.740 0.024 0.000 2.196 102 C HN 0.512 nan 8.230 nan 0.000 0.486 103 S N 1.150 116.861 115.700 0.019 0.000 2.585 103 S HA 0.669 5.162 4.470 0.039 0.000 0.273 103 S C 0.053 174.661 174.600 0.014 0.000 1.339 103 S CA -0.317 57.892 58.200 0.016 0.000 1.028 103 S CB 0.838 64.047 63.200 0.015 0.000 0.906 103 S HN 1.075 nan 8.310 nan 0.000 0.528 104 A N 1.767 124.594 122.820 0.011 0.000 2.539 104 A HA 0.716 5.060 4.320 0.039 0.000 0.296 104 A C -0.489 177.100 177.584 0.008 0.000 1.073 104 A CA -0.764 51.279 52.037 0.010 0.000 0.700 104 A CB 0.992 19.998 19.000 0.009 0.000 1.296 104 A HN 1.072 nan 8.150 nan 0.000 0.405 105 Q N -0.780 119.024 119.800 0.008 0.000 0.344 105 Q HA 0.163 4.526 4.340 0.039 0.000 0.314 105 Q C -0.242 175.762 176.000 0.007 0.000 1.090 105 Q CA 1.252 57.059 55.803 0.007 0.000 0.214 105 Q CB -1.290 27.451 28.738 0.006 0.000 5.645 105 Q HN 2.767 nan 8.270 nan 0.000 0.301 106 N N 0.000 118.704 118.700 0.006 0.000 1.763 106 N HA 0.000 4.763 4.740 0.039 0.000 0.220 106 N CA 0.000 nan 53.050 nan 0.000 0.885 106 N CB 0.000 nan 38.487 nan 0.000 1.341 106 N HN 0.000 nan 8.380 nan 0.000 0.667