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 3b48_1_A DATA FIRST_RESID 2 DATA SEQUENCE KADILLVSHS KXITDGIKEX IEQXNXXEEI TIHSLGGTSD GSLGSDPXKI DATA SEQUENCE IDTINEADSD REFLIFADLG SAVLSSELAF DXLEEDQQKH YHLVDAPLVE DATA SEQUENCE GAFASAITAG XSDDLTQILA EAQNAGKKGW N 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.547 176.600 -0.088 0.000 0.988 2 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 3 A N 2.137 124.919 122.820 -0.064 0.000 2.304 3 A HA 0.625 4.947 4.320 0.003 0.000 0.323 3 A C -0.848 176.725 177.584 -0.018 0.000 1.195 3 A CA -0.558 51.445 52.037 -0.057 0.000 0.826 3 A CB 0.632 19.615 19.000 -0.027 0.000 1.184 3 A HN 0.476 nan 8.150 nan 0.000 0.496 4 D N 1.277 121.683 120.400 0.011 0.000 2.163 4 D HA 0.512 5.154 4.640 0.003 0.000 0.248 4 D C -0.409 176.014 176.300 0.206 0.000 1.035 4 D CA -0.011 54.077 54.000 0.146 0.000 0.872 4 D CB 1.305 42.312 40.800 0.345 0.000 1.183 4 D HN 0.198 nan 8.370 nan 0.000 0.445 5 I N 2.471 123.161 120.570 0.201 0.000 2.339 5 I HA 0.278 4.450 4.170 0.003 0.000 0.290 5 I C -0.482 175.816 176.117 0.302 0.000 0.994 5 I CA -0.742 60.713 61.300 0.259 0.000 1.191 5 I CB 0.660 38.746 38.000 0.144 0.000 1.343 5 I HN 0.153 nan 8.210 nan 0.000 0.458 6 L N 7.336 128.756 121.223 0.328 0.000 2.322 6 L HA 0.536 4.878 4.340 0.003 0.000 0.281 6 L C -0.387 176.632 176.870 0.249 0.000 1.014 6 L CA -0.158 54.843 54.840 0.268 0.000 0.815 6 L CB 1.521 43.667 42.059 0.144 0.000 1.247 6 L HN 0.304 nan 8.230 nan 0.000 0.421 7 L N 4.459 125.801 121.223 0.198 0.000 2.319 7 L HA 0.675 5.017 4.340 0.003 0.000 0.281 7 L C -0.959 175.989 176.870 0.130 0.000 1.005 7 L CA -0.741 54.201 54.840 0.170 0.000 0.828 7 L CB 1.762 43.893 42.059 0.119 0.000 1.227 7 L HN 0.222 nan 8.230 nan 0.000 0.415 8 V N 1.965 121.957 119.914 0.130 0.000 2.444 8 V HA 0.695 4.817 4.120 0.003 0.000 0.294 8 V C -0.167 175.989 176.094 0.104 0.000 1.022 8 V CA -0.291 62.070 62.300 0.102 0.000 0.850 8 V CB 1.661 33.541 31.823 0.094 0.000 0.992 8 V HN 0.820 nan 8.190 nan 0.000 0.426 9 S N 1.528 117.284 115.700 0.094 0.000 2.625 9 S HA 0.495 4.967 4.470 0.003 0.000 0.271 9 S C 0.388 175.063 174.600 0.124 0.000 1.161 9 S CA -0.420 57.852 58.200 0.119 0.000 0.820 9 S CB 1.439 64.702 63.200 0.105 0.000 1.137 9 S HN 0.813 nan 8.310 nan 0.000 0.470 10 H N 1.044 120.134 119.070 0.034 0.000 2.457 10 H HA 0.149 4.707 4.556 0.004 0.000 0.297 10 H C 0.814 176.158 175.328 0.027 0.000 1.092 10 H CA 1.859 57.924 56.048 0.028 0.000 1.309 10 H CB 0.185 29.961 29.762 0.024 0.000 1.382 10 H HN 0.266 nan 8.280 nan 0.000 0.535 11 S N 0.537 116.323 115.700 0.143 0.000 2.448 11 S HA 0.227 4.699 4.470 0.003 0.000 0.320 11 S C 0.023 174.661 174.600 0.063 0.000 1.071 11 S CA -0.898 57.357 58.200 0.092 0.000 1.113 11 S CB 0.447 63.695 63.200 0.080 0.000 0.972 11 S HN 0.301 nan 8.310 nan 0.000 0.465 15 T N -1.357 113.221 114.554 0.041 0.000 2.821 15 T HA -0.098 4.254 4.350 0.003 0.000 0.267 15 T C 1.314 176.035 174.700 0.035 0.000 1.046 15 T CA 1.912 64.039 62.100 0.044 0.000 1.139 15 T CB -0.287 68.618 68.868 0.061 0.000 0.871 15 T HN 0.106 nan 8.240 nan 0.000 0.454 16 D N 1.852 122.271 120.400 0.032 0.000 2.104 16 D HA 0.018 4.660 4.640 0.003 0.000 0.194 16 D C 2.471 178.782 176.300 0.017 0.000 0.994 16 D CA 1.552 55.566 54.000 0.024 0.000 0.830 16 D CB -1.087 39.726 40.800 0.023 0.000 0.959 16 D HN 0.557 nan 8.370 nan 0.000 0.452 17 G N 0.689 109.498 108.800 0.015 0.000 2.476 17 G HA2 -0.246 3.716 3.960 0.003 0.000 0.218 17 G HA3 -0.246 3.716 3.960 0.003 0.000 0.218 17 G C 1.803 176.706 174.900 0.006 0.000 1.164 17 G CA 0.630 45.736 45.100 0.009 0.000 0.768 17 G HN 0.281 nan 8.290 nan 0.000 0.560 18 I N 0.538 121.112 120.570 0.007 0.000 2.202 18 I HA -0.128 4.044 4.170 0.003 0.000 0.242 18 I C 2.673 178.799 176.117 0.015 0.000 1.091 18 I CA 1.578 62.881 61.300 0.005 0.000 1.368 18 I CB -0.193 37.806 38.000 -0.002 0.000 1.058 18 I HN 0.179 nan 8.210 nan 0.000 0.410 19 K N 1.496 121.903 120.400 0.013 0.000 2.032 19 K HA -0.226 4.095 4.320 0.003 0.000 0.209 19 K C 1.236 177.843 176.600 0.011 0.000 1.048 19 K CA 1.323 57.615 56.287 0.009 0.000 0.927 19 K CB -0.173 32.332 32.500 0.008 0.000 0.712 19 K HN 0.375 nan 8.250 nan 0.000 0.441 23 E N 1.349 121.566 120.200 0.029 0.000 2.106 23 E HA -0.150 4.202 4.350 0.003 0.000 0.192 23 E C 0.640 177.251 176.600 0.017 0.000 0.984 23 E CA 1.038 57.443 56.400 0.008 0.000 0.806 23 E CB 0.089 29.788 29.700 -0.002 0.000 0.750 23 E HN 0.319 nan 8.360 nan 0.000 0.458 30 E N 0.684 120.862 120.200 -0.037 0.000 2.437 30 E HA 0.330 4.682 4.350 0.003 0.000 0.195 30 E C -0.188 176.391 176.600 -0.037 0.000 1.029 30 E CA -0.226 56.155 56.400 -0.033 0.000 0.948 30 E CB 0.593 30.275 29.700 -0.029 0.000 1.082 30 E HN 0.432 nan 8.360 nan 0.000 0.456 31 I N 1.301 121.845 120.570 -0.044 0.000 2.377 31 I HA 0.205 4.377 4.170 0.003 0.000 0.293 31 I C 0.229 176.312 176.117 -0.057 0.000 0.987 31 I CA -0.450 60.823 61.300 -0.045 0.000 1.185 31 I CB 1.704 39.673 38.000 -0.051 0.000 1.341 31 I HN -0.152 nan 8.210 nan 0.000 0.455 32 T N 7.306 121.824 114.554 -0.060 0.000 2.743 32 T HA 0.569 4.921 4.350 0.003 0.000 0.293 32 T C 0.202 174.782 174.700 -0.201 0.000 0.945 32 T CA -0.184 61.835 62.100 -0.135 0.000 1.030 32 T CB 0.722 69.522 68.868 -0.113 0.000 0.912 32 T HN 0.274 nan 8.240 nan 0.000 0.483 33 I N 4.031 124.451 120.570 -0.250 0.000 2.378 33 I HA 0.316 4.487 4.170 0.003 0.000 0.291 33 I C 0.123 176.064 176.117 -0.294 0.000 0.992 33 I CA -0.915 60.275 61.300 -0.183 0.000 1.154 33 I CB 1.081 39.036 38.000 -0.074 0.000 1.315 33 I HN 0.531 nan 8.210 nan 0.000 0.448 34 H N 4.261 123.372 119.070 0.069 0.000 2.551 34 H HA 0.201 4.759 4.556 0.003 0.000 0.321 34 H C -0.379 174.983 175.328 0.058 0.000 1.028 34 H CA -0.508 55.577 56.048 0.061 0.000 1.215 34 H CB 2.002 31.805 29.762 0.068 0.000 1.414 34 H HN 0.450 nan 8.280 nan 0.000 0.480 35 S N 4.549 120.330 115.700 0.135 0.000 2.494 35 S HA 0.166 4.638 4.470 0.003 0.000 0.312 35 S C 0.710 175.369 174.600 0.098 0.000 1.121 35 S CA -0.698 57.560 58.200 0.097 0.000 1.068 35 S CB -0.635 62.602 63.200 0.062 0.000 1.141 35 S HN 0.519 nan 8.310 nan 0.000 0.527 36 L N 4.725 126.006 121.223 0.096 0.000 3.017 36 L HA 0.420 4.762 4.340 0.003 0.000 0.255 36 L C 1.279 178.180 176.870 0.052 0.000 1.247 36 L CA -0.680 54.201 54.840 0.069 0.000 1.038 36 L CB -0.038 42.060 42.059 0.064 0.000 1.380 36 L HN 0.660 nan 8.230 nan 0.000 0.548 37 G N -0.354 108.478 108.800 0.053 0.000 2.503 37 G HA2 0.511 4.473 3.960 0.003 0.000 0.257 37 G HA3 0.511 4.473 3.960 0.003 0.000 0.257 37 G C 0.346 175.261 174.900 0.025 0.000 1.214 37 G CA 0.541 45.669 45.100 0.046 0.000 0.839 37 G HN 0.365 nan 8.290 nan 0.000 0.559 38 G N -0.884 107.919 108.800 0.004 0.000 2.712 38 G HA2 0.199 4.161 3.960 0.003 0.000 0.683 38 G HA3 0.199 4.161 3.960 0.003 0.000 0.683 38 G C 0.185 175.060 174.900 -0.041 0.000 1.320 38 G CA 0.109 45.200 45.100 -0.015 0.000 0.847 38 G HN 1.287 nan 8.290 nan 0.000 0.553 39 T N -1.142 113.386 114.554 -0.043 0.000 2.729 39 T HA 0.519 4.871 4.350 0.003 0.000 0.298 39 T C 2.420 177.109 174.700 -0.019 0.000 1.013 39 T CA 1.329 63.405 62.100 -0.041 0.000 0.957 39 T CB 0.387 69.233 68.868 -0.036 0.000 1.130 39 T HN 2.116 nan 8.240 nan 0.000 0.526 40 S N 0.725 116.415 115.700 -0.016 0.000 2.382 40 S HA -0.156 4.316 4.470 0.003 0.000 0.228 40 S C 1.429 176.028 174.600 -0.002 0.000 1.027 40 S CA 1.721 59.916 58.200 -0.007 0.000 0.991 40 S CB -0.618 62.577 63.200 -0.008 0.000 0.823 40 S HN 0.896 nan 8.310 nan 0.000 0.469 41 D N 0.137 120.536 120.400 -0.002 0.000 2.340 41 D HA 0.284 4.926 4.640 0.003 0.000 0.220 41 D C 1.431 177.733 176.300 0.005 0.000 1.039 41 D CA 0.724 54.725 54.000 0.002 0.000 0.866 41 D CB -0.405 40.396 40.800 0.002 0.000 0.913 41 D HN 0.663 nan 8.370 nan 0.000 0.523 42 G N -0.533 108.269 108.800 0.004 0.000 2.201 42 G HA2 -0.247 3.715 3.960 0.003 0.000 0.212 42 G HA3 -0.247 3.715 3.960 0.003 0.000 0.212 42 G C 0.471 175.378 174.900 0.011 0.000 0.994 42 G CA 0.106 45.211 45.100 0.009 0.000 0.644 42 G HN 0.422 nan 8.290 nan 0.000 0.508 43 S N 0.167 115.872 115.700 0.009 0.000 2.580 43 S HA 0.408 4.880 4.470 0.003 0.000 0.261 43 S C 0.790 175.401 174.600 0.018 0.000 1.366 43 S CA -0.182 58.028 58.200 0.015 0.000 0.996 43 S CB 0.670 63.878 63.200 0.013 0.000 0.902 43 S HN 0.458 nan 8.310 nan 0.000 0.566 44 L N 2.361 123.612 121.223 0.047 0.000 2.515 44 L HA 0.458 4.800 4.340 0.003 0.000 0.281 44 L C 0.915 177.823 176.870 0.064 0.000 1.131 44 L CA 0.073 54.973 54.840 0.100 0.000 0.905 44 L CB -0.844 41.305 42.059 0.150 0.000 1.246 44 L HN 0.890 nan 8.230 nan 0.000 0.463 45 G N 1.611 110.299 108.800 -0.187 0.000 2.320 45 G HA2 0.289 4.251 3.960 0.003 0.000 0.296 45 G HA3 0.289 4.251 3.960 0.003 0.000 0.296 45 G C -1.629 172.932 174.900 -0.564 0.000 1.306 45 G CA -0.585 44.158 45.100 -0.595 0.000 0.836 45 G HN 0.293 nan 8.290 nan 0.000 0.517 46 S N -0.503 114.929 115.700 -0.447 0.000 2.608 46 S HA 0.678 5.150 4.470 0.003 0.000 0.291 46 S C -1.124 173.410 174.600 -0.111 0.000 1.146 46 S CA -0.331 57.734 58.200 -0.225 0.000 1.043 46 S CB 1.788 64.900 63.200 -0.148 0.000 1.037 46 S HN 0.676 nan 8.310 nan 0.000 0.520 47 D N 1.807 122.172 120.400 -0.059 0.000 2.472 47 D HA 0.328 4.970 4.640 0.003 0.000 0.248 47 D C -2.446 173.845 176.300 -0.014 0.000 1.271 47 D CA -1.502 52.478 54.000 -0.034 0.000 0.888 47 D CB 0.777 41.560 40.800 -0.029 0.000 1.337 47 D HN 0.156 nan 8.370 nan 0.000 0.526 51 I N 1.771 122.330 120.570 -0.018 0.000 2.142 51 I HA -0.247 3.924 4.170 0.003 0.000 0.240 51 I C 2.085 178.174 176.117 -0.047 0.000 1.078 51 I CA 1.552 62.844 61.300 -0.013 0.000 1.343 51 I CB -0.239 37.799 38.000 0.065 0.000 1.046 51 I HN 0.166 nan 8.210 nan 0.000 0.405 52 I N 0.788 121.334 120.570 -0.040 0.000 2.127 52 I HA -0.337 3.835 4.170 0.003 0.000 0.241 52 I C 2.174 178.234 176.117 -0.094 0.000 1.075 52 I CA 1.507 62.763 61.300 -0.072 0.000 1.334 52 I CB -0.649 37.310 38.000 -0.067 0.000 1.040 52 I HN 0.238 nan 8.210 nan 0.000 0.405 53 D N 0.637 120.992 120.400 -0.075 0.000 2.126 53 D HA -0.188 4.454 4.640 0.003 0.000 0.190 53 D C 2.231 178.467 176.300 -0.106 0.000 1.001 53 D CA 2.019 55.976 54.000 -0.073 0.000 0.841 53 D CB -0.668 40.102 40.800 -0.051 0.000 0.949 53 D HN 0.294 nan 8.370 nan 0.000 0.446 54 T N 1.457 115.922 114.554 -0.147 0.000 2.635 54 T HA -0.133 4.219 4.350 0.003 0.000 0.267 54 T C 1.997 176.530 174.700 -0.278 0.000 1.040 54 T CA 0.838 62.791 62.100 -0.245 0.000 1.156 54 T CB -0.157 68.493 68.868 -0.363 0.000 0.863 54 T HN 0.096 nan 8.240 nan 0.000 0.430 55 I N 2.127 122.488 120.570 -0.349 0.000 2.226 55 I HA -0.144 4.028 4.170 0.003 0.000 0.245 55 I C 2.233 178.206 176.117 -0.240 0.000 1.100 55 I CA 1.282 62.270 61.300 -0.519 0.000 1.374 55 I CB -1.339 36.356 38.000 -0.508 0.000 1.057 55 I HN 0.290 nan 8.210 nan 0.000 0.413 56 N N 1.037 119.647 118.700 -0.150 0.000 2.166 56 N HA -0.198 4.544 4.740 0.003 0.000 0.186 56 N C 1.763 177.250 175.510 -0.039 0.000 1.019 56 N CA 1.205 54.209 53.050 -0.076 0.000 0.856 56 N CB -0.169 38.279 38.487 -0.065 0.000 0.993 56 N HN 0.453 nan 8.380 nan 0.000 0.426 57 E N 0.559 120.734 120.200 -0.041 0.000 2.347 57 E HA 0.104 4.456 4.350 0.003 0.000 0.196 57 E C 0.471 177.092 176.600 0.035 0.000 1.008 57 E CA 0.119 56.517 56.400 -0.004 0.000 0.852 57 E CB 0.101 29.798 29.700 -0.004 0.000 0.783 57 E HN 0.309 nan 8.360 nan 0.000 0.505 58 A N 0.859 123.711 122.820 0.054 0.000 2.287 58 A HA 0.169 4.491 4.320 0.003 0.000 0.273 58 A C -0.197 177.470 177.584 0.139 0.000 1.091 58 A CA -0.731 51.399 52.037 0.154 0.000 0.817 58 A CB 0.392 19.592 19.000 0.334 0.000 1.069 58 A HN -0.038 nan 8.150 nan 0.000 0.492 59 D N 0.175 120.648 120.400 0.122 0.000 2.364 59 D HA 0.144 4.786 4.640 0.003 0.000 0.236 59 D C 0.806 177.141 176.300 0.058 0.000 1.221 59 D CA 0.440 54.478 54.000 0.064 0.000 0.891 59 D CB 0.676 41.490 40.800 0.023 0.000 1.190 59 D HN 0.336 nan 8.370 nan 0.000 0.449 60 S N -0.219 115.473 115.700 -0.013 0.000 2.631 60 S HA -0.052 4.420 4.470 0.003 0.000 0.217 60 S C 0.585 175.033 174.600 -0.253 0.000 0.958 60 S CA -0.137 58.003 58.200 -0.099 0.000 0.920 60 S CB -0.012 63.161 63.200 -0.045 0.000 0.776 60 S HN 0.458 nan 8.310 nan 0.000 0.517 61 D N 0.631 120.921 120.400 -0.182 0.000 2.538 61 D HA 0.079 4.721 4.640 0.003 0.000 0.231 61 D C 0.189 176.381 176.300 -0.181 0.000 1.229 61 D CA -0.323 53.584 54.000 -0.154 0.000 0.828 61 D CB 0.130 40.893 40.800 -0.062 0.000 1.035 61 D HN 0.159 nan 8.370 nan 0.000 0.495 62 R N 0.533 120.833 120.500 -0.332 0.000 2.637 62 R HA 0.381 4.723 4.340 0.003 0.000 0.291 62 R C -0.395 175.542 176.300 -0.605 0.000 0.963 62 R CA -0.766 55.084 56.100 -0.417 0.000 0.901 62 R CB 1.871 31.911 30.300 -0.434 0.000 1.160 62 R HN -0.015 nan 8.270 nan 0.000 0.457 63 E N 2.729 122.714 120.200 -0.359 0.000 2.259 63 E HA 0.198 4.550 4.350 0.003 0.000 0.281 63 E C -0.732 175.656 176.600 -0.354 0.000 1.027 63 E CA -0.159 56.119 56.400 -0.203 0.000 0.838 63 E CB 0.777 30.490 29.700 0.022 0.000 1.066 63 E HN 0.285 nan 8.360 nan 0.000 0.401 64 F N 2.433 122.502 119.950 0.197 0.000 2.385 64 F HA 0.312 4.841 4.527 0.003 0.000 0.360 64 F C 0.350 176.145 175.800 -0.009 0.000 1.122 64 F CA -0.695 57.335 58.000 0.050 0.000 1.090 64 F CB 0.628 39.593 39.000 -0.058 0.000 1.150 64 F HN 0.109 nan 8.300 nan 0.000 0.472 65 L N 5.410 126.707 121.223 0.124 0.000 2.276 65 L HA 0.475 4.817 4.340 0.003 0.000 0.286 65 L C -0.685 176.085 176.870 -0.166 0.000 1.024 65 L CA -0.723 54.090 54.840 -0.045 0.000 0.826 65 L CB 0.987 43.074 42.059 0.045 0.000 1.211 65 L HN 0.435 nan 8.230 nan 0.000 0.422 66 I N 3.759 124.107 120.570 -0.370 0.000 2.325 66 I HA 0.309 4.481 4.170 0.003 0.000 0.291 66 I C -0.328 175.522 176.117 -0.445 0.000 1.019 66 I CA 0.322 61.439 61.300 -0.305 0.000 1.302 66 I CB 0.588 38.394 38.000 -0.324 0.000 1.401 66 I HN 0.209 nan 8.210 nan 0.000 0.485 67 F N 5.276 125.232 119.950 0.010 0.000 2.482 67 F HA 0.806 5.334 4.527 0.002 0.000 0.331 67 F C 0.376 176.196 175.800 0.033 0.000 1.115 67 F CA -0.538 57.476 58.000 0.024 0.000 0.955 67 F CB 1.602 40.620 39.000 0.031 0.000 1.136 67 F HN 0.486 nan 8.300 nan 0.000 0.452 68 A N 1.835 124.767 122.820 0.186 0.000 2.485 68 A HA 0.690 5.012 4.320 0.003 0.000 0.292 68 A C -0.513 177.146 177.584 0.124 0.000 1.147 68 A CA -0.559 51.558 52.037 0.134 0.000 0.750 68 A CB 1.230 20.285 19.000 0.093 0.000 1.331 68 A HN 0.674 nan 8.150 nan 0.000 0.419 69 D N -0.063 120.399 120.400 0.103 0.000 3.032 69 D HA 0.242 4.884 4.640 0.003 0.000 0.280 69 D C 0.629 176.968 176.300 0.065 0.000 1.381 69 D CA 0.521 54.570 54.000 0.082 0.000 1.068 69 D CB -0.486 40.356 40.800 0.070 0.000 1.148 69 D HN 0.412 nan 8.370 nan 0.000 0.401 70 L N -0.559 120.702 121.223 0.064 0.000 2.492 70 L HA 0.564 4.906 4.340 0.003 0.000 0.263 70 L C 2.033 178.936 176.870 0.056 0.000 1.062 70 L CA -0.624 54.241 54.840 0.043 0.000 0.817 70 L CB 0.958 43.022 42.059 0.008 0.000 1.441 70 L HN 0.208 nan 8.230 nan 0.000 0.493 71 G N -0.885 107.939 108.800 0.040 0.000 2.422 71 G HA2 -0.255 3.707 3.960 0.003 0.000 0.218 71 G HA3 -0.255 3.707 3.960 0.003 0.000 0.218 71 G C 1.673 176.616 174.900 0.071 0.000 1.146 71 G CA 1.200 46.327 45.100 0.046 0.000 0.769 71 G HN 0.565 nan 8.290 nan 0.000 0.547 72 S N 0.606 116.371 115.700 0.109 0.000 2.355 72 S HA 0.099 4.571 4.470 0.003 0.000 0.222 72 S C 2.755 177.435 174.600 0.133 0.000 1.031 72 S CA 1.525 59.820 58.200 0.159 0.000 0.993 72 S CB -0.465 62.946 63.200 0.351 0.000 0.859 72 S HN 0.534 nan 8.310 nan 0.000 0.453 73 A N 0.939 123.851 122.820 0.154 0.000 1.902 73 A HA -0.016 4.306 4.320 0.003 0.000 0.217 73 A C 2.333 179.969 177.584 0.087 0.000 1.181 73 A CA 1.815 53.919 52.037 0.112 0.000 0.623 73 A CB -1.128 17.949 19.000 0.128 0.000 0.818 73 A HN 0.444 nan 8.150 nan 0.000 0.443 74 V N -0.414 119.547 119.914 0.079 0.000 2.255 74 V HA -0.256 3.866 4.120 0.003 0.000 0.247 74 V C 2.492 178.620 176.094 0.058 0.000 1.051 74 V CA 2.068 64.405 62.300 0.061 0.000 1.018 74 V CB -0.777 31.075 31.823 0.048 0.000 0.641 74 V HN 0.550 nan 8.190 nan 0.000 0.445 75 L N 0.023 121.279 121.223 0.056 0.000 2.079 75 L HA -0.161 4.181 4.340 0.003 0.000 0.210 75 L C 2.672 179.573 176.870 0.052 0.000 1.081 75 L CA 2.362 57.231 54.840 0.049 0.000 0.752 75 L CB -0.789 41.298 42.059 0.047 0.000 0.896 75 L HN 0.379 nan 8.230 nan 0.000 0.433 76 S N -1.848 113.886 115.700 0.056 0.000 2.387 76 S HA -0.135 4.337 4.470 0.003 0.000 0.226 76 S C 2.068 176.713 174.600 0.074 0.000 1.026 76 S CA 1.413 59.644 58.200 0.050 0.000 0.972 76 S CB -0.191 63.032 63.200 0.039 0.000 0.814 76 S HN 0.601 nan 8.310 nan 0.000 0.477 77 S N 1.244 117.004 115.700 0.100 0.000 2.402 77 S HA -0.025 4.447 4.470 0.003 0.000 0.229 77 S C 1.715 176.431 174.600 0.193 0.000 1.021 77 S CA 0.998 59.299 58.200 0.168 0.000 0.974 77 S CB -0.305 62.979 63.200 0.140 0.000 0.800 77 S HN 0.623 nan 8.310 nan 0.000 0.484 78 E N 0.819 121.087 120.200 0.114 0.000 2.051 78 E HA -0.046 4.306 4.350 0.003 0.000 0.189 78 E C 2.090 178.746 176.600 0.093 0.000 0.979 78 E CA 0.672 57.128 56.400 0.094 0.000 0.803 78 E CB -0.248 29.483 29.700 0.052 0.000 0.761 78 E HN 0.256 nan 8.360 nan 0.000 0.451 79 L N 1.472 122.730 121.223 0.057 0.000 2.012 79 L HA -0.189 4.152 4.340 0.003 0.000 0.210 79 L C 2.228 179.092 176.870 -0.010 0.000 1.073 79 L CA 2.156 57.009 54.840 0.023 0.000 0.748 79 L CB -0.809 41.258 42.059 0.014 0.000 0.891 79 L HN 0.060 nan 8.230 nan 0.000 0.431 80 A N -0.508 122.317 122.820 0.008 0.000 1.869 80 A HA -0.350 3.972 4.320 0.003 0.000 0.218 80 A C 2.326 179.783 177.584 -0.211 0.000 1.203 80 A CA 2.352 54.366 52.037 -0.038 0.000 0.638 80 A CB -1.516 17.536 19.000 0.087 0.000 0.831 80 A HN 0.610 nan 8.150 nan 0.000 0.450 81 F N 1.316 120.953 119.950 -0.523 0.000 2.091 81 F HA -0.157 4.371 4.527 0.003 0.000 0.299 81 F C 0.879 176.446 175.800 -0.387 0.000 1.103 81 F CA 1.444 58.970 58.000 -0.790 0.000 1.228 81 F CB -0.432 38.161 39.000 -0.678 0.000 0.984 81 F HN 0.211 nan 8.300 nan 0.000 0.477 85 E N 0.879 120.975 120.200 -0.173 0.000 2.374 85 E HA 0.014 4.366 4.350 0.003 0.000 0.260 85 E C 0.380 176.892 176.600 -0.146 0.000 1.101 85 E CA -0.093 56.228 56.400 -0.131 0.000 0.907 85 E CB 1.159 30.816 29.700 -0.072 0.000 1.014 85 E HN 0.657 nan 8.360 nan 0.000 0.427 86 E N 1.467 121.596 120.200 -0.117 0.000 2.153 86 E HA -0.227 4.125 4.350 0.003 0.000 0.194 86 E C 0.501 177.072 176.600 -0.048 0.000 0.988 86 E CA 1.219 57.555 56.400 -0.107 0.000 0.811 86 E CB 0.214 29.868 29.700 -0.076 0.000 0.746 86 E HN 0.340 nan 8.360 nan 0.000 0.466 87 D N 0.647 121.044 120.400 -0.005 0.000 2.117 87 D HA -0.164 4.478 4.640 0.003 0.000 0.197 87 D C 2.005 178.402 176.300 0.162 0.000 0.987 87 D CA 1.089 55.129 54.000 0.067 0.000 0.829 87 D CB -0.241 40.602 40.800 0.073 0.000 0.961 87 D HN 0.381 nan 8.370 nan 0.000 0.460 88 Q N 0.153 120.018 119.800 0.109 0.000 2.123 88 Q HA -0.062 4.280 4.340 0.003 0.000 0.199 88 Q C 2.217 178.317 176.000 0.166 0.000 0.966 88 Q CA 0.653 56.559 55.803 0.173 0.000 0.845 88 Q CB -0.039 28.716 28.738 0.029 0.000 0.907 88 Q HN 0.376 nan 8.270 nan 0.000 0.439 89 Q N 0.644 120.424 119.800 -0.034 0.000 2.181 89 Q HA -0.215 4.127 4.340 0.003 0.000 0.205 89 Q C 1.856 177.938 176.000 0.136 0.000 0.980 89 Q CA 1.173 56.923 55.803 -0.089 0.000 0.862 89 Q CB -0.041 28.445 28.738 -0.420 0.000 0.905 89 Q HN 0.007 nan 8.270 nan 0.000 0.429 90 K N -0.062 120.359 120.400 0.036 0.000 2.362 90 K HA -0.123 4.199 4.320 0.003 0.000 0.200 90 K C 0.968 177.439 176.600 -0.216 0.000 1.046 90 K CA 1.151 57.389 56.287 -0.082 0.000 0.952 90 K CB 0.107 32.511 32.500 -0.160 0.000 0.753 90 K HN 0.322 nan 8.250 nan 0.000 0.466 91 H N -1.878 117.266 119.070 0.124 0.000 2.549 91 H HA 0.056 4.614 4.556 0.003 0.000 0.279 91 H C -0.755 174.660 175.328 0.145 0.000 1.018 91 H CA -0.123 56.014 56.048 0.149 0.000 1.175 91 H CB 0.139 30.051 29.762 0.250 0.000 1.485 91 H HN 0.087 nan 8.280 nan 0.000 0.543 92 Y N 2.325 122.596 120.300 -0.047 0.000 2.342 92 Y HA 0.232 4.784 4.550 0.003 0.000 0.338 92 Y C -0.549 175.153 175.900 -0.329 0.000 0.965 92 Y CA -0.773 57.367 58.100 0.066 0.000 1.159 92 Y CB 0.468 39.077 38.460 0.248 0.000 1.157 92 Y HN 0.089 nan 8.280 nan 0.000 0.486 93 H N 7.908 126.997 119.070 0.032 0.000 2.708 93 H HA 0.276 4.833 4.556 0.003 0.000 0.320 93 H C -0.825 174.376 175.328 -0.212 0.000 0.991 93 H CA -0.722 55.291 56.048 -0.057 0.000 1.243 93 H CB 1.416 31.137 29.762 -0.068 0.000 1.446 93 H HN 0.689 nan 8.280 nan 0.000 0.502 94 L N 3.988 125.163 121.223 -0.079 0.000 2.456 94 L HA 0.099 4.441 4.340 0.003 0.000 0.277 94 L C 0.207 176.972 176.870 -0.174 0.000 1.124 94 L CA -0.450 54.307 54.840 -0.137 0.000 0.880 94 L CB 0.288 42.289 42.059 -0.097 0.000 1.192 94 L HN 0.238 nan 8.230 nan 0.000 0.463 95 V N 2.328 122.048 119.914 -0.324 0.000 2.407 95 V HA 0.091 4.213 4.120 0.003 0.000 0.278 95 V C 0.135 176.122 176.094 -0.179 0.000 1.037 95 V CA -0.544 61.556 62.300 -0.334 0.000 0.900 95 V CB 1.573 32.965 31.823 -0.718 0.000 0.983 95 V HN 0.565 nan 8.190 nan 0.000 0.459 96 D N 4.142 124.495 120.400 -0.078 0.000 2.551 96 D HA 0.543 5.185 4.640 0.003 0.000 0.223 96 D C 0.094 176.413 176.300 0.032 0.000 1.144 96 D CA 0.480 54.469 54.000 -0.019 0.000 1.025 96 D CB 0.197 40.988 40.800 -0.016 0.000 1.085 96 D HN 0.836 nan 8.370 nan 0.000 0.506 97 A N 2.500 125.370 122.820 0.084 0.000 2.594 97 A HA 0.715 5.037 4.320 0.003 0.000 0.291 97 A C -2.656 175.031 177.584 0.172 0.000 1.105 97 A CA -1.272 50.861 52.037 0.160 0.000 0.694 97 A CB 1.195 20.380 19.000 0.308 0.000 1.291 97 A HN 0.216 nan 8.150 nan 0.000 0.410 98 P HA 0.164 nan 4.420 nan 0.000 0.271 98 P C 0.858 178.227 177.300 0.116 0.000 1.216 98 P CA -0.292 62.864 63.100 0.094 0.000 0.771 98 P CB 0.729 32.454 31.700 0.042 0.000 0.864 99 L N 4.953 126.239 121.223 0.105 0.000 2.013 99 L HA -0.206 4.136 4.340 0.003 0.000 0.212 99 L C 1.951 178.805 176.870 -0.025 0.000 1.073 99 L CA 2.086 56.985 54.840 0.098 0.000 0.753 99 L CB -0.872 41.243 42.059 0.093 0.000 0.890 99 L HN 0.196 nan 8.230 nan 0.000 0.432 100 V N -0.611 119.287 119.914 -0.027 0.000 2.283 100 V HA -0.142 3.980 4.120 0.003 0.000 0.239 100 V C 2.436 178.488 176.094 -0.070 0.000 1.035 100 V CA 1.637 63.903 62.300 -0.057 0.000 1.018 100 V CB -0.620 31.175 31.823 -0.047 0.000 0.658 100 V HN 0.392 nan 8.190 nan 0.000 0.459 101 E N 1.087 121.255 120.200 -0.052 0.000 2.153 101 E HA -0.099 4.253 4.350 0.003 0.000 0.194 101 E C 2.206 178.800 176.600 -0.010 0.000 0.988 101 E CA 1.309 57.694 56.400 -0.026 0.000 0.811 101 E CB -0.688 28.987 29.700 -0.042 0.000 0.746 101 E HN 0.583 nan 8.360 nan 0.000 0.466 102 G N 0.895 109.667 108.800 -0.046 0.000 2.421 102 G HA2 -0.243 3.719 3.960 0.003 0.000 0.216 102 G HA3 -0.243 3.719 3.960 0.003 0.000 0.216 102 G C 1.696 176.348 174.900 -0.414 0.000 1.171 102 G CA 0.836 45.916 45.100 -0.033 0.000 0.775 102 G HN 0.387 nan 8.290 nan 0.000 0.543 103 A N 0.149 122.491 122.820 -0.797 0.000 1.933 103 A HA 0.089 4.411 4.320 0.003 0.000 0.218 103 A C 2.177 179.534 177.584 -0.379 0.000 1.175 103 A CA 1.530 52.950 52.037 -1.028 0.000 0.628 103 A CB -0.515 18.030 19.000 -0.758 0.000 0.814 103 A HN 0.381 nan 8.150 nan 0.000 0.444 104 F N 0.876 120.648 119.950 -0.297 0.000 2.113 104 F HA -0.017 4.512 4.527 0.004 0.000 0.297 104 F C 2.547 178.269 175.800 -0.130 0.000 1.103 104 F CA 1.173 59.069 58.000 -0.172 0.000 1.248 104 F CB -0.423 38.500 39.000 -0.129 0.000 0.999 104 F HN 0.245 nan 8.300 nan 0.000 0.475 105 A N -0.285 122.537 122.820 0.003 0.000 1.908 105 A HA -0.240 4.082 4.320 0.003 0.000 0.218 105 A C 2.376 179.895 177.584 -0.107 0.000 1.181 105 A CA 2.371 54.385 52.037 -0.038 0.000 0.627 105 A CB -1.447 17.573 19.000 0.034 0.000 0.818 105 A HN 0.537 nan 8.150 nan 0.000 0.445 106 S N -0.078 115.570 115.700 -0.086 0.000 2.371 106 S HA 0.104 4.576 4.470 0.003 0.000 0.224 106 S C 2.154 176.700 174.600 -0.091 0.000 1.029 106 S CA 1.339 59.526 58.200 -0.021 0.000 0.978 106 S CB -0.652 62.645 63.200 0.161 0.000 0.833 106 S HN 0.923 nan 8.310 nan 0.000 0.466 107 A N 2.205 124.922 122.820 -0.172 0.000 1.902 107 A HA 0.081 4.403 4.320 0.003 0.000 0.217 107 A C 2.283 179.721 177.584 -0.243 0.000 1.181 107 A CA 1.452 53.375 52.037 -0.190 0.000 0.623 107 A CB -0.738 18.128 19.000 -0.223 0.000 0.818 107 A HN 0.564 nan 8.150 nan 0.000 0.443 108 I N -0.684 119.665 120.570 -0.370 0.000 2.113 108 I HA -0.192 3.980 4.170 0.003 0.000 0.238 108 I C 2.742 178.748 176.117 -0.185 0.000 1.070 108 I CA 2.208 63.302 61.300 -0.344 0.000 1.332 108 I CB -1.568 36.156 38.000 -0.461 0.000 1.044 108 I HN 0.395 nan 8.210 nan 0.000 0.402 109 T N 0.832 115.302 114.554 -0.141 0.000 2.759 109 T HA -0.124 4.228 4.350 0.003 0.000 0.269 109 T C 1.872 176.529 174.700 -0.071 0.000 1.042 109 T CA 1.609 63.658 62.100 -0.084 0.000 1.140 109 T CB -0.131 68.704 68.868 -0.054 0.000 0.864 109 T HN 0.417 nan 8.240 nan 0.000 0.455 110 A N 0.599 123.374 122.820 -0.074 0.000 2.070 110 A HA 0.336 4.658 4.320 0.003 0.000 0.220 110 A C 1.579 179.126 177.584 -0.061 0.000 1.159 110 A CA 1.129 53.131 52.037 -0.059 0.000 0.656 110 A CB -1.223 17.746 19.000 -0.052 0.000 0.800 110 A HN 0.635 nan 8.150 nan 0.000 0.453 114 D N 1.122 121.504 120.400 -0.030 0.000 2.398 114 D HA 0.257 4.898 4.640 0.003 0.000 0.210 114 D C 0.014 176.295 176.300 -0.032 0.000 1.094 114 D CA -0.040 53.942 54.000 -0.030 0.000 0.839 114 D CB 0.158 40.944 40.800 -0.023 0.000 0.963 114 D HN 0.467 nan 8.370 nan 0.000 0.506 115 D N 0.435 120.815 120.400 -0.033 0.000 2.347 115 D HA 0.196 4.838 4.640 0.003 0.000 0.235 115 D C 1.129 177.400 176.300 -0.049 0.000 1.149 115 D CA -0.613 53.365 54.000 -0.036 0.000 0.850 115 D CB 1.467 42.249 40.800 -0.030 0.000 1.061 115 D HN 0.115 nan 8.370 nan 0.000 0.487 116 L N 3.879 125.064 121.223 -0.063 0.000 2.093 116 L HA -0.080 4.262 4.340 0.003 0.000 0.208 116 L C 1.938 178.748 176.870 -0.101 0.000 1.085 116 L CA 1.726 56.506 54.840 -0.101 0.000 0.755 116 L CB -0.698 41.275 42.059 -0.143 0.000 0.904 116 L HN 0.449 nan 8.230 nan 0.000 0.435 117 T N -0.740 113.770 114.554 -0.074 0.000 2.737 117 T HA -0.198 4.154 4.350 0.003 0.000 0.269 117 T C 1.808 176.481 174.700 -0.045 0.000 1.040 117 T CA 1.510 63.576 62.100 -0.058 0.000 1.142 117 T CB -0.172 68.673 68.868 -0.038 0.000 0.861 117 T HN 0.339 nan 8.240 nan 0.000 0.456 118 Q N 0.104 119.880 119.800 -0.039 0.000 2.212 118 Q HA 0.235 4.577 4.340 0.003 0.000 0.199 118 Q C 2.361 178.346 176.000 -0.026 0.000 0.950 118 Q CA 0.616 56.401 55.803 -0.029 0.000 0.863 118 Q CB -0.368 28.355 28.738 -0.026 0.000 0.944 118 Q HN 0.549 nan 8.270 nan 0.000 0.465 119 I N 0.321 120.870 120.570 -0.035 0.000 2.286 119 I HA -0.273 3.899 4.170 0.003 0.000 0.248 119 I C 1.947 178.066 176.117 0.004 0.000 1.115 119 I CA 1.005 62.292 61.300 -0.022 0.000 1.392 119 I CB -0.178 37.801 38.000 -0.035 0.000 1.065 119 I HN 0.110 nan 8.210 nan 0.000 0.418 120 L N -0.056 121.153 121.223 -0.023 0.000 2.162 120 L HA -0.009 4.333 4.340 0.003 0.000 0.205 120 L C 2.808 179.682 176.870 0.006 0.000 1.086 120 L CA 0.868 55.699 54.840 -0.014 0.000 0.778 120 L CB -0.807 41.210 42.059 -0.070 0.000 0.928 120 L HN 0.163 nan 8.230 nan 0.000 0.446 121 A N 0.036 122.852 122.820 -0.007 0.000 1.902 121 A HA -0.182 4.140 4.320 0.003 0.000 0.217 121 A C 2.248 179.839 177.584 0.012 0.000 1.181 121 A CA 1.476 53.513 52.037 -0.001 0.000 0.623 121 A CB -0.305 18.689 19.000 -0.009 0.000 0.818 121 A HN 0.291 nan 8.150 nan 0.000 0.443 122 E N -0.089 120.119 120.200 0.013 0.000 2.106 122 E HA -0.057 4.295 4.350 0.003 0.000 0.192 122 E C 2.355 178.979 176.600 0.040 0.000 0.984 122 E CA 1.172 57.582 56.400 0.017 0.000 0.806 122 E CB -0.660 29.042 29.700 0.003 0.000 0.750 122 E HN 0.547 nan 8.360 nan 0.000 0.458 123 A N 1.187 124.050 122.820 0.072 0.000 1.877 123 A HA -0.246 4.076 4.320 0.003 0.000 0.216 123 A C 2.145 179.800 177.584 0.118 0.000 1.186 123 A CA 1.744 53.865 52.037 0.140 0.000 0.620 123 A CB -0.648 18.524 19.000 0.286 0.000 0.822 123 A HN 0.237 nan 8.150 nan 0.000 0.443 124 Q N -0.225 119.622 119.800 0.078 0.000 2.181 124 Q HA -0.122 4.220 4.340 0.003 0.000 0.205 124 Q C 0.856 176.877 176.000 0.036 0.000 0.980 124 Q CA 1.381 57.214 55.803 0.051 0.000 0.862 124 Q CB -0.150 28.602 28.738 0.024 0.000 0.905 124 Q HN 0.661 nan 8.270 nan 0.000 0.429 125 N N -0.262 118.455 118.700 0.028 0.000 2.268 125 N HA 0.180 4.922 4.740 0.003 0.000 0.204 125 N C -0.363 175.152 175.510 0.008 0.000 1.124 125 N CA 0.048 53.106 53.050 0.014 0.000 0.838 125 N CB 0.632 39.123 38.487 0.006 0.000 0.994 125 N HN 0.085 nan 8.380 nan 0.000 0.489 126 A N -0.161 122.672 122.820 0.021 0.000 2.346 126 A HA 0.534 4.856 4.320 0.003 0.000 0.252 126 A C 1.376 178.954 177.584 -0.010 0.000 1.089 126 A CA 0.613 52.657 52.037 0.011 0.000 0.797 126 A CB -0.047 18.973 19.000 0.034 0.000 1.047 126 A HN 0.332 nan 8.150 nan 0.000 0.494 127 G N -1.953 106.822 108.800 -0.042 0.000 2.157 127 G HA2 0.224 4.186 3.960 0.003 0.000 0.239 127 G HA3 0.224 4.186 3.960 0.003 0.000 0.239 127 G C 0.280 175.119 174.900 -0.102 0.000 0.982 127 G CA 1.027 46.086 45.100 -0.068 0.000 0.650 127 G HN 1.685 nan 8.290 nan 0.000 0.527 128 K N 0.602 120.936 120.400 -0.110 0.000 2.185 128 K HA 0.765 5.087 4.320 0.003 0.000 0.269 128 K C 0.994 177.450 176.600 -0.241 0.000 0.987 128 K CA -0.209 55.996 56.287 -0.136 0.000 0.865 128 K CB 0.578 33.032 32.500 -0.077 0.000 1.090 128 K HN 0.158 nan 8.250 nan 0.000 0.450 129 K N 0.533 120.703 120.400 -0.384 0.000 2.353 129 K HA 0.165 4.487 4.320 0.003 0.000 0.195 129 K C 1.000 177.283 176.600 -0.529 0.000 1.031 129 K CA 0.620 56.473 56.287 -0.723 0.000 1.079 129 K CB 0.803 32.296 32.500 -1.678 0.000 0.857 129 K HN 1.376 nan 8.250 nan 0.000 0.535 130 G N 1.474 110.143 108.800 -0.217 0.000 2.176 130 G HA2 -0.195 3.767 3.960 0.003 0.000 0.252 130 G HA3 -0.195 3.767 3.960 0.003 0.000 0.252 130 G C 0.275 175.271 174.900 0.161 0.000 1.024 130 G CA 0.222 45.304 45.100 -0.029 0.000 0.755 130 G HN 0.244 nan 8.290 nan 0.000 0.507 131 W N 0.258 121.557 121.300 -0.002 0.000 2.640 131 W HA 0.224 4.885 4.660 0.002 0.000 0.271 131 W C 1.320 177.838 176.519 -0.001 0.000 1.218 131 W CA 0.395 57.738 57.345 -0.003 0.000 1.382 131 W CB -0.574 28.883 29.460 -0.004 0.000 1.067 131 W HN 0.440 nan 8.180 nan 0.000 0.590 132 N N 0.000 118.838 118.700 0.230 0.000 1.763 132 N HA 0.000 4.742 4.740 0.003 0.000 0.220 132 N CA 0.000 53.131 53.050 0.135 0.000 0.885 132 N CB 0.000 38.540 38.487 0.089 0.000 1.341 132 N HN 0.000 nan 8.380 nan 0.000 0.667