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 3b5k_1_B DATA FIRST_RESID 5 DATA SEQUENCE IPTSTVVKET LTQLSAHRAL LTSNETLRLP VPTHKNHQLC IGEIFQGLDI DATA SEQUENCE LKNQTVRGGT VERLFQNLSL IKKYIDRQKE KCGEERRRTR QFLDYLQEFL DATA SEQUENCE GVLSTE 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.066 176.117 -0.085 0.000 1.063 5 I CA 0.000 61.303 61.300 0.005 0.000 1.566 5 I CB 0.000 37.991 38.000 -0.016 0.000 1.214 6 P HA 0.357 nan 4.420 nan 0.000 0.257 6 P C 0.630 177.692 177.300 -0.396 0.000 1.227 6 P CA 0.845 63.599 63.100 -0.577 0.000 0.981 6 P CB -0.382 31.095 31.700 -0.371 0.000 1.044 7 T N 0.540 114.861 114.554 -0.388 0.000 2.447 7 T HA -0.084 4.266 4.350 0.001 0.000 0.224 7 T C 1.085 175.672 174.700 -0.188 0.000 1.058 7 T CA 0.620 62.587 62.100 -0.221 0.000 1.224 7 T CB -0.061 68.706 68.868 -0.167 0.000 1.029 7 T HN 0.429 nan 8.240 nan 0.000 0.475 8 S N 1.915 117.549 115.700 -0.111 0.000 2.691 8 S HA 0.162 4.633 4.470 0.001 0.000 0.241 8 S C 1.644 176.215 174.600 -0.047 0.000 1.077 8 S CA 0.407 58.559 58.200 -0.081 0.000 0.900 8 S CB 0.112 63.272 63.200 -0.067 0.000 0.805 8 S HN 1.174 nan 8.310 nan 0.000 0.529 9 T N -1.407 113.126 114.554 -0.036 0.000 3.253 9 T HA 0.334 4.685 4.350 0.001 0.000 0.299 9 T C 0.995 175.685 174.700 -0.016 0.000 0.927 9 T CA 0.221 62.308 62.100 -0.022 0.000 0.926 9 T CB 0.209 69.066 68.868 -0.018 0.000 1.183 9 T HN 0.074 nan 8.240 nan 0.000 0.557 10 V N 1.580 121.483 119.914 -0.020 0.000 3.241 10 V HA 0.002 4.122 4.120 0.001 0.000 0.269 10 V C 2.359 178.453 176.094 -0.000 0.000 1.151 10 V CA 1.226 63.521 62.300 -0.009 0.000 1.158 10 V CB -0.299 31.517 31.823 -0.013 0.000 0.764 10 V HN 0.542 nan 8.190 nan 0.000 0.508 11 V N -0.574 119.337 119.914 -0.006 0.000 2.379 11 V HA -0.145 3.976 4.120 0.001 0.000 0.243 11 V C 2.279 178.374 176.094 0.001 0.000 1.035 11 V CA 1.579 63.880 62.300 0.001 0.000 1.035 11 V CB -0.480 31.341 31.823 -0.003 0.000 0.673 11 V HN 0.478 nan 8.190 nan 0.000 0.457 12 K N -0.030 120.368 120.400 -0.004 0.000 2.147 12 K HA -0.201 4.120 4.320 0.001 0.000 0.205 12 K C 2.205 178.806 176.600 0.001 0.000 1.049 12 K CA 1.480 57.765 56.287 -0.003 0.000 0.936 12 K CB -0.082 32.415 32.500 -0.005 0.000 0.722 12 K HN 0.501 nan 8.250 nan 0.000 0.446 13 E N 0.268 120.469 120.200 0.002 0.000 2.072 13 E HA -0.127 4.224 4.350 0.001 0.000 0.190 13 E C 1.476 178.082 176.600 0.010 0.000 0.982 13 E CA 1.215 57.619 56.400 0.005 0.000 0.803 13 E CB 0.186 29.888 29.700 0.004 0.000 0.755 13 E HN 0.190 nan 8.360 nan 0.000 0.453 14 T N 1.715 116.276 114.554 0.012 0.000 2.788 14 T HA -0.131 4.220 4.350 0.001 0.000 0.268 14 T C 1.919 176.628 174.700 0.015 0.000 1.044 14 T CA 0.882 62.992 62.100 0.016 0.000 1.139 14 T CB -0.137 68.748 68.868 0.028 0.000 0.867 14 T HN 0.149 nan 8.240 nan 0.000 0.454 15 L N 0.457 121.686 121.223 0.010 0.000 2.093 15 L HA -0.099 4.242 4.340 0.001 0.000 0.208 15 L C 2.897 179.774 176.870 0.011 0.000 1.085 15 L CA 1.126 55.970 54.840 0.007 0.000 0.755 15 L CB -0.699 41.360 42.059 0.000 0.000 0.904 15 L HN 0.265 nan 8.230 nan 0.000 0.435 16 T N -1.217 113.344 114.554 0.012 0.000 2.812 16 T HA -0.178 4.173 4.350 0.001 0.000 0.264 16 T C 1.863 176.581 174.700 0.031 0.000 1.042 16 T CA 1.087 63.194 62.100 0.012 0.000 1.140 16 T CB -0.021 68.850 68.868 0.006 0.000 0.870 16 T HN 0.345 nan 8.240 nan 0.000 0.445 17 Q N 0.214 120.045 119.800 0.052 0.000 2.167 17 Q HA 0.009 4.350 4.340 0.001 0.000 0.202 17 Q C 2.174 178.281 176.000 0.178 0.000 0.970 17 Q CA 0.748 56.630 55.803 0.131 0.000 0.855 17 Q CB -0.237 28.541 28.738 0.067 0.000 0.911 17 Q HN 0.292 nan 8.270 nan 0.000 0.438 18 L N 0.332 121.598 121.223 0.072 0.000 1.961 18 L HA -0.221 4.120 4.340 0.001 0.000 0.210 18 L C 2.328 179.235 176.870 0.063 0.000 1.072 18 L CA 2.318 57.192 54.840 0.056 0.000 0.749 18 L CB -1.289 40.785 42.059 0.026 0.000 0.889 18 L HN 0.162 nan 8.230 nan 0.000 0.432 19 S N -0.443 115.277 115.700 0.032 0.000 2.380 19 S HA -0.329 4.141 4.470 0.001 0.000 0.229 19 S C 2.085 176.677 174.600 -0.013 0.000 1.050 19 S CA 2.028 60.234 58.200 0.009 0.000 1.100 19 S CB -0.868 62.331 63.200 -0.001 0.000 0.984 19 S HN 0.684 nan 8.310 nan 0.000 0.434 20 A N -0.543 122.255 122.820 -0.035 0.000 2.178 20 A HA -0.027 4.294 4.320 0.001 0.000 0.218 20 A C 1.367 178.752 177.584 -0.332 0.000 1.157 20 A CA 1.706 53.646 52.037 -0.161 0.000 0.689 20 A CB -0.692 18.193 19.000 -0.192 0.000 0.787 20 A HN 0.832 nan 8.150 nan 0.000 0.465 21 H N -2.611 116.428 119.070 -0.051 0.000 2.785 21 H HA 0.276 4.833 4.556 0.001 0.000 0.268 21 H C 1.711 177.017 175.328 -0.036 0.000 1.153 21 H CA -0.263 55.750 56.048 -0.059 0.000 1.111 21 H CB 0.278 29.976 29.762 -0.107 0.000 1.633 21 H HN 0.347 nan 8.280 nan 0.000 0.576 22 R N 0.694 121.222 120.500 0.047 0.000 2.081 22 R HA -0.100 4.241 4.340 0.001 0.000 0.235 22 R C 2.137 178.450 176.300 0.022 0.000 1.131 22 R CA 1.168 57.287 56.100 0.032 0.000 0.960 22 R CB -0.038 30.269 30.300 0.013 0.000 0.856 22 R HN 0.356 nan 8.270 nan 0.000 0.436 23 A N 1.044 123.866 122.820 0.004 0.000 1.865 23 A HA -0.209 4.111 4.320 0.001 0.000 0.217 23 A C 2.026 179.622 177.584 0.019 0.000 1.191 23 A CA 1.305 53.344 52.037 0.003 0.000 0.623 23 A CB -0.646 18.346 19.000 -0.013 0.000 0.826 23 A HN 0.304 nan 8.150 nan 0.000 0.444 24 L N -0.908 120.333 121.223 0.030 0.000 1.976 24 L HA -0.117 4.223 4.340 0.001 0.000 0.209 24 L C 2.204 179.110 176.870 0.059 0.000 1.071 24 L CA 1.677 56.547 54.840 0.049 0.000 0.746 24 L CB -0.541 41.563 42.059 0.075 0.000 0.890 24 L HN 0.265 nan 8.230 nan 0.000 0.432 25 L N -0.765 120.502 121.223 0.073 0.000 2.083 25 L HA -0.151 4.189 4.340 0.001 0.000 0.209 25 L C 2.382 179.286 176.870 0.056 0.000 1.083 25 L CA 1.950 56.838 54.840 0.080 0.000 0.752 25 L CB -1.666 40.448 42.059 0.092 0.000 0.899 25 L HN 0.334 nan 8.230 nan 0.000 0.433 26 T N -2.146 112.433 114.554 0.041 0.000 3.219 26 T HA -0.012 4.338 4.350 0.001 0.000 0.249 26 T C 1.932 176.647 174.700 0.024 0.000 1.099 26 T CA 0.721 62.838 62.100 0.028 0.000 0.988 26 T CB -0.045 68.836 68.868 0.021 0.000 0.999 26 T HN 0.310 nan 8.240 nan 0.000 0.550 27 S N 1.000 116.717 115.700 0.028 0.000 2.414 27 S HA 0.076 4.547 4.470 0.001 0.000 0.227 27 S C 0.859 175.471 174.600 0.021 0.000 1.022 27 S CA 0.209 58.423 58.200 0.023 0.000 0.958 27 S CB -0.272 62.943 63.200 0.025 0.000 0.797 27 S HN 0.589 nan 8.310 nan 0.000 0.493 28 N N 1.491 120.206 118.700 0.024 0.000 2.442 28 N HA 0.084 4.825 4.740 0.001 0.000 0.265 28 N C 0.749 176.269 175.510 0.016 0.000 1.138 28 N CA -0.004 53.058 53.050 0.020 0.000 0.956 28 N CB 0.704 39.204 38.487 0.021 0.000 1.067 28 N HN 0.470 nan 8.380 nan 0.000 0.474 29 E N 0.806 121.013 120.200 0.012 0.000 2.498 29 E HA 0.041 4.392 4.350 0.001 0.000 0.203 29 E C 0.288 176.893 176.600 0.008 0.000 1.013 29 E CA 0.209 56.615 56.400 0.010 0.000 0.927 29 E CB 0.309 30.014 29.700 0.008 0.000 1.012 29 E HN 0.461 nan 8.360 nan 0.000 0.482 30 T N 1.181 115.740 114.554 0.008 0.000 3.057 30 T HA 0.069 4.420 4.350 0.001 0.000 0.254 30 T C 0.474 175.177 174.700 0.006 0.000 1.094 30 T CA -0.213 61.891 62.100 0.007 0.000 1.088 30 T CB 0.042 68.914 68.868 0.007 0.000 0.934 30 T HN 0.013 nan 8.240 nan 0.000 0.497 31 L N 3.547 124.775 121.223 0.007 0.000 2.418 31 L HA 0.258 4.599 4.340 0.001 0.000 0.274 31 L C -0.161 176.711 176.870 0.004 0.000 1.135 31 L CA 0.065 54.908 54.840 0.006 0.000 0.870 31 L CB 0.081 42.145 42.059 0.008 0.000 1.154 31 L HN -0.115 nan 8.230 nan 0.000 0.462 32 R N 6.631 127.132 120.500 0.002 0.000 2.310 32 R HA 0.521 4.861 4.340 0.001 0.000 0.324 32 R C -1.089 175.211 176.300 -0.001 0.000 0.955 32 R CA -0.516 55.585 56.100 0.001 0.000 0.830 32 R CB 0.870 31.171 30.300 0.002 0.000 1.154 32 R HN 0.632 nan 8.270 nan 0.000 0.458 33 L N 4.359 125.580 121.223 -0.003 0.000 2.334 33 L HA 0.507 4.848 4.340 0.001 0.000 0.276 33 L C -1.656 175.209 176.870 -0.008 0.000 1.014 33 L CA -2.136 52.699 54.840 -0.008 0.000 0.815 33 L CB 1.736 43.788 42.059 -0.012 0.000 1.268 33 L HN 0.307 nan 8.230 nan 0.000 0.428 34 P HA 0.093 nan 4.420 nan 0.000 0.263 34 P C -0.954 176.337 177.300 -0.015 0.000 1.195 34 P CA -0.048 63.048 63.100 -0.006 0.000 0.762 34 P CB 0.939 32.639 31.700 -0.001 0.000 0.799 35 V N 5.890 125.794 119.914 -0.016 0.000 2.443 35 V HA 0.252 4.373 4.120 0.001 0.000 0.293 35 V C -2.007 174.062 176.094 -0.042 0.000 1.021 35 V CA -1.655 60.628 62.300 -0.029 0.000 0.848 35 V CB 1.231 33.041 31.823 -0.022 0.000 0.998 35 V HN 0.522 nan 8.190 nan 0.000 0.424 36 P HA 0.118 nan 4.420 nan 0.000 0.264 36 P C 1.006 178.224 177.300 -0.136 0.000 1.183 36 P CA 0.175 63.180 63.100 -0.159 0.000 0.763 36 P CB 0.491 31.990 31.700 -0.334 0.000 0.807 37 T N 0.251 114.786 114.554 -0.031 0.000 3.098 37 T HA -0.055 4.296 4.350 0.001 0.000 0.266 37 T C 0.592 175.328 174.700 0.059 0.000 1.145 37 T CA 1.096 63.221 62.100 0.041 0.000 1.092 37 T CB -0.676 68.253 68.868 0.101 0.000 0.908 37 T HN 0.730 nan 8.240 nan 0.000 0.526 38 H N -2.241 116.798 119.070 -0.051 0.000 2.943 38 H HA 0.702 5.258 4.556 0.001 0.000 0.323 38 H C -0.720 174.520 175.328 -0.147 0.000 1.296 38 H CA -1.238 54.765 56.048 -0.075 0.000 1.155 38 H CB 0.911 30.635 29.762 -0.063 0.000 1.882 38 H HN -0.288 nan 8.280 nan 0.000 0.553 39 K N -0.184 120.145 120.400 -0.119 0.000 2.814 39 K HA 0.230 4.550 4.320 0.001 0.000 0.213 39 K C -0.507 175.813 176.600 -0.467 0.000 1.113 39 K CA -0.057 55.992 56.287 -0.396 0.000 1.145 39 K CB -0.063 32.336 32.500 -0.168 0.000 0.948 39 K HN 0.516 nan 8.250 nan 0.000 0.464 40 N N 0.665 119.254 118.700 -0.185 0.000 3.091 40 N HA 0.065 4.806 4.740 0.001 0.000 0.255 40 N C 0.559 176.041 175.510 -0.046 0.000 1.204 40 N CA -0.182 52.870 53.050 0.002 0.000 0.990 40 N CB 0.290 38.923 38.487 0.244 0.000 1.260 40 N HN 0.265 nan 8.380 nan 0.000 0.502 41 H N 0.487 119.591 119.070 0.058 0.000 2.387 41 H HA -0.112 4.444 4.556 0.001 0.000 0.299 41 H C 1.008 176.382 175.328 0.077 0.000 1.099 41 H CA 1.225 57.294 56.048 0.036 0.000 1.315 41 H CB 0.421 30.207 29.762 0.040 0.000 1.380 41 H HN 0.660 nan 8.280 nan 0.000 0.513 42 Q N 0.415 120.344 119.800 0.214 0.000 2.435 42 Q HA -0.018 4.323 4.340 0.001 0.000 0.207 42 Q C 2.207 178.294 176.000 0.145 0.000 0.956 42 Q CA 0.202 56.109 55.803 0.172 0.000 0.917 42 Q CB -0.172 28.659 28.738 0.155 0.000 0.997 42 Q HN 0.293 nan 8.270 nan 0.000 0.497 43 L N -0.574 120.739 121.223 0.150 0.000 2.554 43 L HA 0.054 4.394 4.340 0.001 0.000 0.226 43 L C 0.908 177.856 176.870 0.130 0.000 1.137 43 L CA 0.874 55.800 54.840 0.143 0.000 0.863 43 L CB 0.224 42.384 42.059 0.168 0.000 0.985 43 L HN 0.075 nan 8.230 nan 0.000 0.451 44 C N -0.999 118.375 119.300 0.123 0.000 3.386 44 C HA 0.283 4.744 4.460 0.001 0.000 0.279 44 C C 2.142 177.202 174.990 0.117 0.000 1.508 44 C CA -0.732 58.344 59.018 0.097 0.000 1.801 44 C CB -0.420 27.338 27.740 0.031 0.000 2.798 44 C HN 0.353 nan 8.230 nan 0.000 0.605 45 I N 1.893 122.551 120.570 0.147 0.000 2.335 45 I HA -0.104 4.067 4.170 0.001 0.000 0.251 45 I C 2.535 178.798 176.117 0.244 0.000 1.129 45 I CA 2.092 63.524 61.300 0.220 0.000 1.402 45 I CB -1.541 36.554 38.000 0.158 0.000 1.069 45 I HN 0.476 nan 8.210 nan 0.000 0.424 46 G N 0.740 109.626 108.800 0.143 0.000 2.459 46 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 46 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 46 G C 1.558 176.534 174.900 0.127 0.000 1.183 46 G CA 0.695 45.866 45.100 0.118 0.000 0.776 46 G HN 0.342 nan 8.290 nan 0.000 0.552 47 E N 0.318 120.574 120.200 0.094 0.000 2.072 47 E HA -0.001 4.349 4.350 0.001 0.000 0.191 47 E C 2.495 179.119 176.600 0.041 0.000 0.985 47 E CA 0.372 56.807 56.400 0.058 0.000 0.801 47 E CB -0.231 29.494 29.700 0.041 0.000 0.750 47 E HN 0.504 nan 8.360 nan 0.000 0.452 48 I N 0.031 120.629 120.570 0.047 0.000 2.087 48 I HA -0.322 3.848 4.170 0.001 0.000 0.240 48 I C 1.707 177.731 176.117 -0.154 0.000 1.054 48 I CA 1.501 62.771 61.300 -0.049 0.000 1.311 48 I CB -0.327 37.659 38.000 -0.023 0.000 1.024 48 I HN 0.100 nan 8.210 nan 0.000 0.402 49 F N 0.580 120.534 119.950 0.007 0.000 2.661 49 F HA -0.069 4.459 4.527 0.001 0.000 0.298 49 F C 2.538 178.325 175.800 -0.021 0.000 1.137 49 F CA 0.608 58.604 58.000 -0.007 0.000 1.454 49 F CB -0.418 38.581 39.000 -0.002 0.000 1.103 49 F HN 0.136 nan 8.300 nan 0.000 0.577 50 Q N -0.156 119.712 119.800 0.114 0.000 2.096 50 Q HA -0.033 4.307 4.340 0.001 0.000 0.197 50 Q C 2.648 178.650 176.000 0.003 0.000 0.964 50 Q CA 1.218 57.050 55.803 0.049 0.000 0.838 50 Q CB -0.703 28.059 28.738 0.040 0.000 0.906 50 Q HN 0.476 nan 8.270 nan 0.000 0.444 51 G N 1.781 110.573 108.800 -0.014 0.000 2.421 51 G HA2 -0.258 3.702 3.960 0.001 0.000 0.216 51 G HA3 -0.258 3.702 3.960 0.001 0.000 0.216 51 G C 1.434 176.295 174.900 -0.065 0.000 1.171 51 G CA 0.645 45.723 45.100 -0.037 0.000 0.775 51 G HN 0.240 nan 8.290 nan 0.000 0.543 52 L N 1.149 122.308 121.223 -0.107 0.000 2.089 52 L HA -0.137 4.204 4.340 0.001 0.000 0.213 52 L C 2.025 178.804 176.870 -0.151 0.000 1.079 52 L CA 2.592 57.347 54.840 -0.142 0.000 0.758 52 L CB -0.931 40.993 42.059 -0.224 0.000 0.891 52 L HN 0.274 nan 8.230 nan 0.000 0.433 53 D N -0.982 119.359 120.400 -0.099 0.000 2.084 53 D HA -0.157 4.483 4.640 0.001 0.000 0.196 53 D C 2.247 178.485 176.300 -0.103 0.000 0.985 53 D CA 1.682 55.619 54.000 -0.104 0.000 0.826 53 D CB -0.066 40.712 40.800 -0.036 0.000 0.978 53 D HN 0.436 nan 8.370 nan 0.000 0.456 54 I N 0.764 121.296 120.570 -0.063 0.000 2.151 54 I HA -0.255 3.915 4.170 0.001 0.000 0.243 54 I C 2.391 178.476 176.117 -0.054 0.000 1.080 54 I CA 0.607 61.880 61.300 -0.046 0.000 1.339 54 I CB -0.330 37.654 38.000 -0.028 0.000 1.039 54 I HN 0.237 nan 8.210 nan 0.000 0.409 55 L N 1.298 122.484 121.223 -0.062 0.000 1.970 55 L HA -0.269 4.072 4.340 0.001 0.000 0.212 55 L C 2.509 179.339 176.870 -0.068 0.000 1.071 55 L CA 2.174 56.989 54.840 -0.041 0.000 0.751 55 L CB -0.906 41.140 42.059 -0.021 0.000 0.889 55 L HN 0.255 nan 8.230 nan 0.000 0.432 56 K N 0.395 120.655 120.400 -0.233 0.000 2.052 56 K HA -0.283 4.038 4.320 0.001 0.000 0.215 56 K C 1.566 178.081 176.600 -0.141 0.000 1.053 56 K CA 2.435 58.494 56.287 -0.381 0.000 0.934 56 K CB -0.633 31.480 32.500 -0.645 0.000 0.717 56 K HN 0.722 nan 8.250 nan 0.000 0.450 57 N N 0.444 119.080 118.700 -0.107 0.000 2.635 57 N HA -0.204 4.537 4.740 0.001 0.000 0.191 57 N C 1.345 176.844 175.510 -0.018 0.000 1.155 57 N CA 0.731 53.750 53.050 -0.052 0.000 0.927 57 N CB 0.075 38.535 38.487 -0.045 0.000 0.976 57 N HN 0.406 nan 8.380 nan 0.000 0.448 58 Q N -0.789 119.008 119.800 -0.006 0.000 2.073 58 Q HA 0.158 4.498 4.340 0.001 0.000 0.215 58 Q C -0.721 175.304 176.000 0.041 0.000 0.776 58 Q CA -0.444 55.368 55.803 0.016 0.000 1.008 58 Q CB 0.424 29.168 28.738 0.011 0.000 1.196 58 Q HN -0.029 nan 8.270 nan 0.000 0.458 59 T N 1.775 116.369 114.554 0.067 0.000 2.884 59 T HA 0.296 4.647 4.350 0.001 0.000 0.298 59 T C 0.012 174.777 174.700 0.108 0.000 0.998 59 T CA -0.202 61.968 62.100 0.116 0.000 1.124 59 T CB 1.182 70.188 68.868 0.231 0.000 0.931 59 T HN 0.144 nan 8.240 nan 0.000 0.531 60 V N 5.866 125.832 119.914 0.086 0.000 2.637 60 V HA 0.295 4.416 4.120 0.001 0.000 0.296 60 V C 0.789 176.934 176.094 0.085 0.000 1.046 60 V CA -0.534 61.809 62.300 0.070 0.000 1.066 60 V CB 0.251 32.103 31.823 0.049 0.000 0.968 60 V HN 0.673 nan 8.190 nan 0.000 0.483 61 R N 2.521 123.069 120.500 0.079 0.000 2.596 61 R HA 0.677 5.018 4.340 0.001 0.000 0.267 61 R C 1.234 177.567 176.300 0.056 0.000 1.026 61 R CA 0.093 56.247 56.100 0.090 0.000 1.087 61 R CB 0.956 31.310 30.300 0.090 0.000 1.132 61 R HN 1.054 nan 8.270 nan 0.000 0.531 62 G N -0.134 108.695 108.800 0.048 0.000 2.313 62 G HA2 -0.237 3.724 3.960 0.001 0.000 0.215 62 G HA3 -0.237 3.724 3.960 0.001 0.000 0.215 62 G C 0.619 175.527 174.900 0.013 0.000 1.023 62 G CA -0.047 45.071 45.100 0.029 0.000 0.626 62 G HN 0.863 nan 8.290 nan 0.000 0.503 63 G N -0.378 108.427 108.800 0.008 0.000 2.443 63 G HA2 0.354 4.315 3.960 0.001 0.000 0.286 63 G HA3 0.354 4.315 3.960 0.001 0.000 0.286 63 G C 1.411 176.306 174.900 -0.008 0.000 1.393 63 G CA 1.491 46.596 45.100 0.009 0.000 1.080 63 G HN 1.224 nan 8.290 nan 0.000 0.566 64 T N -2.147 112.433 114.554 0.043 0.000 3.051 64 T HA -0.097 4.254 4.350 0.001 0.000 0.269 64 T C 2.129 176.759 174.700 -0.116 0.000 1.127 64 T CA 1.394 63.533 62.100 0.064 0.000 1.107 64 T CB -0.152 68.836 68.868 0.199 0.000 0.898 64 T HN 0.277 nan 8.240 nan 0.000 0.517 65 V N 0.911 120.628 119.914 -0.328 0.000 2.970 65 V HA 0.007 4.127 4.120 0.001 0.000 0.260 65 V C 2.305 177.962 176.094 -0.728 0.000 1.100 65 V CA 1.441 63.207 62.300 -0.890 0.000 1.122 65 V CB -0.464 30.907 31.823 -0.754 0.000 0.721 65 V HN 0.450 nan 8.190 nan 0.000 0.483 66 E N 0.221 120.229 120.200 -0.320 0.000 2.077 66 E HA -0.229 4.121 4.350 0.001 0.000 0.193 66 E C 2.205 178.731 176.600 -0.124 0.000 0.989 66 E CA 1.097 57.418 56.400 -0.133 0.000 0.800 66 E CB -0.363 29.327 29.700 -0.016 0.000 0.746 66 E HN 0.569 nan 8.360 nan 0.000 0.452 67 R N 0.606 121.022 120.500 -0.140 0.000 2.143 67 R HA -0.178 4.163 4.340 0.001 0.000 0.239 67 R C 2.539 178.775 176.300 -0.108 0.000 1.126 67 R CA 1.616 57.662 56.100 -0.090 0.000 0.927 67 R CB -0.692 29.568 30.300 -0.067 0.000 0.860 67 R HN 0.197 nan 8.270 nan 0.000 0.433 68 L N 0.146 121.220 121.223 -0.248 0.000 2.051 68 L HA -0.248 4.093 4.340 0.001 0.000 0.214 68 L C 2.164 179.013 176.870 -0.036 0.000 1.076 68 L CA 1.829 56.531 54.840 -0.230 0.000 0.758 68 L CB -0.362 41.406 42.059 -0.484 0.000 0.890 68 L HN 0.238 nan 8.230 nan 0.000 0.433 69 F N 0.301 120.211 119.950 -0.068 0.000 2.325 69 F HA -0.168 4.360 4.527 0.001 0.000 0.299 69 F C 2.760 178.565 175.800 0.008 0.000 1.090 69 F CA 0.909 58.895 58.000 -0.024 0.000 1.392 69 F CB -0.898 38.084 39.000 -0.029 0.000 1.053 69 F HN 0.360 nan 8.300 nan 0.000 0.521 70 Q N -0.234 119.663 119.800 0.163 0.000 2.187 70 Q HA -0.099 4.241 4.340 0.001 0.000 0.199 70 Q C 1.560 177.618 176.000 0.097 0.000 0.957 70 Q CA 1.288 57.156 55.803 0.109 0.000 0.857 70 Q CB -0.859 27.919 28.738 0.067 0.000 0.929 70 Q HN 0.495 nan 8.270 nan 0.000 0.453 71 N N 0.876 119.627 118.700 0.085 0.000 2.120 71 N HA -0.090 4.650 4.740 0.001 0.000 0.188 71 N C 1.811 177.393 175.510 0.119 0.000 1.024 71 N CA 0.977 54.074 53.050 0.077 0.000 0.852 71 N CB -0.015 38.501 38.487 0.048 0.000 1.003 71 N HN 0.168 nan 8.380 nan 0.000 0.424 72 L N -0.016 121.307 121.223 0.168 0.000 2.131 72 L HA -0.055 4.286 4.340 0.001 0.000 0.206 72 L C 2.554 179.594 176.870 0.283 0.000 1.087 72 L CA 0.525 55.513 54.840 0.247 0.000 0.767 72 L CB -0.408 41.803 42.059 0.253 0.000 0.917 72 L HN 0.091 nan 8.230 nan 0.000 0.441 73 S N 0.154 115.977 115.700 0.204 0.000 2.374 73 S HA -0.233 4.237 4.470 0.001 0.000 0.227 73 S C 2.020 176.669 174.600 0.083 0.000 1.037 73 S CA 1.462 59.740 58.200 0.130 0.000 1.024 73 S CB -0.232 63.031 63.200 0.104 0.000 0.861 73 S HN 0.368 nan 8.310 nan 0.000 0.456 74 L N 0.436 121.715 121.223 0.092 0.000 2.027 74 L HA -0.043 4.297 4.340 0.001 0.000 0.206 74 L C 2.219 179.144 176.870 0.092 0.000 1.074 74 L CA 1.599 56.483 54.840 0.074 0.000 0.745 74 L CB -0.341 41.754 42.059 0.061 0.000 0.898 74 L HN 0.395 nan 8.230 nan 0.000 0.433 75 I N -0.234 120.409 120.570 0.121 0.000 2.286 75 I HA -0.309 3.861 4.170 0.001 0.000 0.248 75 I C 2.547 178.708 176.117 0.073 0.000 1.115 75 I CA 0.819 62.209 61.300 0.150 0.000 1.392 75 I CB -0.358 37.762 38.000 0.199 0.000 1.065 75 I HN 0.205 nan 8.210 nan 0.000 0.418 76 K N 1.795 122.159 120.400 -0.061 0.000 2.001 76 K HA -0.228 4.092 4.320 0.001 0.000 0.214 76 K C 1.987 178.444 176.600 -0.237 0.000 1.050 76 K CA 1.817 57.829 56.287 -0.459 0.000 0.934 76 K CB -0.405 31.797 32.500 -0.497 0.000 0.718 76 K HN 0.110 nan 8.250 nan 0.000 0.443 77 K N -1.158 119.184 120.400 -0.097 0.000 2.074 77 K HA -0.202 4.118 4.320 0.001 0.000 0.209 77 K C 2.288 178.880 176.600 -0.012 0.000 1.048 77 K CA 1.810 58.069 56.287 -0.047 0.000 0.926 77 K CB -0.423 32.078 32.500 0.003 0.000 0.713 77 K HN 0.200 nan 8.250 nan 0.000 0.444 78 Y N 1.220 121.490 120.300 -0.051 0.000 2.181 78 Y HA -0.193 4.357 4.550 0.001 0.000 0.288 78 Y C 1.691 177.569 175.900 -0.037 0.000 1.146 78 Y CA 1.496 59.578 58.100 -0.030 0.000 1.164 78 Y CB -0.043 38.412 38.460 -0.008 0.000 0.982 78 Y HN 0.001 nan 8.280 nan 0.000 0.515 79 I N -0.406 120.105 120.570 -0.099 0.000 2.315 79 I HA -0.264 3.906 4.170 0.001 0.000 0.248 79 I C 1.858 177.862 176.117 -0.189 0.000 1.117 79 I CA 1.295 62.500 61.300 -0.158 0.000 1.404 79 I CB -0.464 37.492 38.000 -0.074 0.000 1.071 79 I HN 0.119 nan 8.210 nan 0.000 0.419 80 D N 0.841 121.132 120.400 -0.181 0.000 2.149 80 D HA -0.223 4.418 4.640 0.001 0.000 0.198 80 D C 2.224 178.433 176.300 -0.152 0.000 0.990 80 D CA 1.247 55.157 54.000 -0.149 0.000 0.839 80 D CB -0.181 40.539 40.800 -0.132 0.000 0.948 80 D HN 0.200 nan 8.370 nan 0.000 0.460 81 R N 0.407 120.785 120.500 -0.203 0.000 2.073 81 R HA -0.053 4.288 4.340 0.001 0.000 0.229 81 R C 2.052 178.195 176.300 -0.262 0.000 1.120 81 R CA 0.993 56.959 56.100 -0.223 0.000 0.967 81 R CB -0.141 30.025 30.300 -0.223 0.000 0.862 81 R HN -0.049 nan 8.270 nan 0.000 0.436 82 Q N 0.585 120.164 119.800 -0.369 0.000 2.181 82 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 82 Q C 1.743 177.667 176.000 -0.127 0.000 0.980 82 Q CA 1.555 57.211 55.803 -0.246 0.000 0.862 82 Q CB -0.216 28.393 28.738 -0.215 0.000 0.905 82 Q HN 0.118 nan 8.270 nan 0.000 0.429 83 K N 1.254 121.584 120.400 -0.116 0.000 2.116 83 K HA -0.072 4.248 4.320 0.001 0.000 0.203 83 K C 1.622 178.183 176.600 -0.065 0.000 1.052 83 K CA 1.260 57.506 56.287 -0.069 0.000 0.952 83 K CB -0.131 32.333 32.500 -0.060 0.000 0.729 83 K HN 0.177 nan 8.250 nan 0.000 0.446 84 E N 0.412 120.565 120.200 -0.078 0.000 2.160 84 E HA -0.138 4.212 4.350 0.001 0.000 0.195 84 E C 1.203 177.764 176.600 -0.065 0.000 0.991 84 E CA 1.015 57.374 56.400 -0.068 0.000 0.810 84 E CB 0.021 29.678 29.700 -0.071 0.000 0.742 84 E HN 0.260 nan 8.360 nan 0.000 0.466 85 K N -0.134 120.221 120.400 -0.074 0.000 2.551 85 K HA 0.009 4.329 4.320 0.001 0.000 0.192 85 K C 1.413 177.975 176.600 -0.064 0.000 1.027 85 K CA -0.171 56.077 56.287 -0.064 0.000 1.059 85 K CB 0.107 32.569 32.500 -0.063 0.000 0.831 85 K HN 0.196 nan 8.250 nan 0.000 0.508 86 C N -0.959 118.304 119.300 -0.061 0.000 2.505 86 C HA 0.042 4.502 4.460 0.001 0.000 0.279 86 C C 2.131 177.069 174.990 -0.086 0.000 1.316 86 C CA 0.655 59.632 59.018 -0.069 0.000 1.720 86 C CB -0.282 27.432 27.740 -0.042 0.000 2.050 86 C HN 0.627 nan 8.230 nan 0.000 0.493 87 G N 0.247 109.006 108.800 -0.069 0.000 3.441 87 G HA2 0.147 4.108 3.960 0.001 0.000 0.263 87 G HA3 0.147 4.108 3.960 0.001 0.000 0.263 87 G C 1.115 175.977 174.900 -0.063 0.000 1.014 87 G CA 0.472 45.531 45.100 -0.068 0.000 0.833 87 G HN 0.710 nan 8.290 nan 0.000 0.514 88 E N 0.123 120.287 120.200 -0.061 0.000 2.112 88 E HA 0.066 4.417 4.350 0.001 0.000 0.190 88 E C 0.543 177.114 176.600 -0.048 0.000 0.979 88 E CA 0.403 56.773 56.400 -0.051 0.000 0.814 88 E CB 0.098 29.770 29.700 -0.047 0.000 0.762 88 E HN 0.279 nan 8.360 nan 0.000 0.460 89 E N 1.126 121.294 120.200 -0.054 0.000 2.134 89 E HA 0.293 4.643 4.350 0.001 0.000 0.278 89 E C -1.046 175.521 176.600 -0.056 0.000 0.959 89 E CA -0.599 55.772 56.400 -0.048 0.000 0.783 89 E CB 1.347 31.019 29.700 -0.047 0.000 1.095 89 E HN 0.063 nan 8.360 nan 0.000 0.399 90 R N 2.815 123.286 120.500 -0.049 0.000 2.294 90 R HA 0.400 4.741 4.340 0.001 0.000 0.319 90 R C 0.031 176.309 176.300 -0.037 0.000 0.984 90 R CA -0.210 55.858 56.100 -0.053 0.000 0.861 90 R CB 1.298 31.563 30.300 -0.059 0.000 1.104 90 R HN 0.375 nan 8.270 nan 0.000 0.451 91 R N 1.022 121.507 120.500 -0.027 0.000 3.029 91 R HA 0.465 4.805 4.340 0.001 0.000 0.239 91 R C -0.377 175.926 176.300 0.004 0.000 1.351 91 R CA -1.133 54.965 56.100 -0.004 0.000 1.052 91 R CB 1.396 31.704 30.300 0.014 0.000 1.354 91 R HN 0.357 nan 8.270 nan 0.000 0.499 92 R N -0.800 119.713 120.500 0.022 0.000 2.546 92 R HA 0.140 4.481 4.340 0.001 0.000 0.266 92 R C 0.748 177.089 176.300 0.069 0.000 1.086 92 R CA 0.025 56.140 56.100 0.026 0.000 1.160 92 R CB 0.770 31.083 30.300 0.022 0.000 1.138 92 R HN 0.501 nan 8.270 nan 0.000 0.567 93 T N 0.996 115.590 114.554 0.066 0.000 2.803 93 T HA -0.139 4.212 4.350 0.001 0.000 0.269 93 T C 1.602 176.404 174.700 0.170 0.000 1.052 93 T CA 1.171 63.350 62.100 0.132 0.000 1.136 93 T CB -0.150 68.774 68.868 0.093 0.000 0.864 93 T HN 0.384 nan 8.240 nan 0.000 0.467 94 R N 0.923 121.486 120.500 0.106 0.000 2.115 94 R HA -0.031 4.310 4.340 0.001 0.000 0.226 94 R C 2.081 178.439 176.300 0.096 0.000 1.100 94 R CA 1.225 57.379 56.100 0.090 0.000 0.980 94 R CB -0.090 30.245 30.300 0.059 0.000 0.875 94 R HN 0.557 nan 8.270 nan 0.000 0.445 95 Q N -1.117 118.746 119.800 0.106 0.000 2.378 95 Q HA -0.078 4.262 4.340 0.001 0.000 0.205 95 Q C 1.652 177.739 176.000 0.146 0.000 0.954 95 Q CA 0.828 56.693 55.803 0.103 0.000 0.901 95 Q CB -0.082 28.704 28.738 0.079 0.000 0.981 95 Q HN 0.314 nan 8.270 nan 0.000 0.483 96 F N 0.782 120.753 119.950 0.035 0.000 2.187 96 F HA -0.136 4.392 4.527 0.001 0.000 0.295 96 F C 1.558 177.411 175.800 0.089 0.000 1.091 96 F CA 0.577 58.601 58.000 0.040 0.000 1.308 96 F CB 0.156 39.159 39.000 0.005 0.000 1.030 96 F HN -0.023 nan 8.300 nan 0.000 0.487 97 L N 0.932 122.152 121.223 -0.006 0.000 2.046 97 L HA -0.211 4.129 4.340 0.001 0.000 0.208 97 L C 2.140 178.960 176.870 -0.084 0.000 1.077 97 L CA 1.585 56.362 54.840 -0.105 0.000 0.747 97 L CB -1.406 40.679 42.059 0.043 0.000 0.896 97 L HN 0.177 nan 8.230 nan 0.000 0.432 98 D N -1.403 118.995 120.400 -0.003 0.000 2.133 98 D HA -0.310 4.330 4.640 0.001 0.000 0.192 98 D C 2.108 178.418 176.300 0.017 0.000 1.001 98 D CA 1.724 55.733 54.000 0.016 0.000 0.844 98 D CB -0.143 40.688 40.800 0.051 0.000 0.944 98 D HN 0.417 nan 8.370 nan 0.000 0.447 99 Y N 0.708 120.941 120.300 -0.112 0.000 2.314 99 Y HA -0.130 4.421 4.550 0.001 0.000 0.293 99 Y C 2.139 177.959 175.900 -0.132 0.000 1.129 99 Y CA 0.621 58.662 58.100 -0.098 0.000 1.201 99 Y CB -0.098 38.312 38.460 -0.085 0.000 0.999 99 Y HN -0.087 nan 8.280 nan 0.000 0.541 100 L N 0.972 122.096 121.223 -0.164 0.000 2.005 100 L HA -0.202 4.138 4.340 0.001 0.000 0.207 100 L C 2.559 179.395 176.870 -0.056 0.000 1.072 100 L CA 2.381 57.100 54.840 -0.202 0.000 0.744 100 L CB -1.324 40.471 42.059 -0.440 0.000 0.895 100 L HN 0.474 nan 8.230 nan 0.000 0.433 101 Q N -0.115 119.639 119.800 -0.077 0.000 2.135 101 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 101 Q C 1.873 177.843 176.000 -0.050 0.000 0.981 101 Q CA 2.312 58.089 55.803 -0.043 0.000 0.856 101 Q CB -0.307 28.409 28.738 -0.037 0.000 0.902 101 Q HN 0.822 nan 8.270 nan 0.000 0.425 102 E N -0.836 119.315 120.200 -0.081 0.000 2.318 102 E HA -0.102 4.248 4.350 0.001 0.000 0.193 102 E C 1.754 178.275 176.600 -0.132 0.000 0.998 102 E CA 0.202 56.538 56.400 -0.107 0.000 0.859 102 E CB -0.478 29.154 29.700 -0.114 0.000 0.812 102 E HN 0.458 nan 8.360 nan 0.000 0.492 103 F N 2.138 121.903 119.950 -0.308 0.000 2.060 103 F HA -0.057 4.471 4.527 0.001 0.000 0.295 103 F C 1.865 177.576 175.800 -0.148 0.000 1.120 103 F CA 1.459 59.300 58.000 -0.265 0.000 1.205 103 F CB -0.207 38.625 39.000 -0.281 0.000 0.986 103 F HN -0.053 nan 8.300 nan 0.000 0.470 104 L N 0.470 121.660 121.223 -0.054 0.000 2.189 104 L HA -0.203 4.137 4.340 0.001 0.000 0.214 104 L C 2.679 179.431 176.870 -0.196 0.000 1.097 104 L CA 1.205 55.953 54.840 -0.154 0.000 0.764 104 L CB -1.478 40.579 42.059 -0.003 0.000 0.900 104 L HN 0.457 nan 8.230 nan 0.000 0.436 105 G N -0.502 108.203 108.800 -0.158 0.000 2.421 105 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 105 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 105 G C 1.419 176.234 174.900 -0.142 0.000 1.143 105 G CA 0.933 45.958 45.100 -0.125 0.000 0.784 105 G HN 0.367 nan 8.290 nan 0.000 0.541 106 V N -1.367 118.430 119.914 -0.195 0.000 3.542 106 V HA 0.440 4.561 4.120 0.001 0.000 0.296 106 V C 1.834 177.797 176.094 -0.220 0.000 1.364 106 V CA 0.287 62.483 62.300 -0.174 0.000 1.118 106 V CB 0.456 32.183 31.823 -0.160 0.000 0.972 106 V HN 0.138 nan 8.190 nan 0.000 0.430 107 L N 1.435 122.482 121.223 -0.293 0.000 2.416 107 L HA 0.245 4.586 4.340 0.001 0.000 0.216 107 L C 2.401 179.160 176.870 -0.185 0.000 1.098 107 L CA 1.831 56.481 54.840 -0.317 0.000 0.840 107 L CB -0.008 41.761 42.059 -0.484 0.000 0.981 107 L HN 0.497 nan 8.230 nan 0.000 0.462 108 S N -2.376 113.237 115.700 -0.146 0.000 2.603 108 S HA 0.002 4.473 4.470 0.001 0.000 0.229 108 S C 0.787 175.339 174.600 -0.080 0.000 0.972 108 S CA 0.444 58.586 58.200 -0.097 0.000 0.935 108 S CB -1.091 62.062 63.200 -0.078 0.000 0.769 108 S HN 0.412 nan 8.310 nan 0.000 0.536 109 T N 3.227 117.728 114.554 -0.088 0.000 3.477 109 T HA 0.474 4.825 4.350 0.001 0.000 0.347 109 T C -0.271 174.396 174.700 -0.055 0.000 1.567 109 T CA -0.428 61.634 62.100 -0.063 0.000 1.169 109 T CB -0.166 68.669 68.868 -0.055 0.000 1.196 109 T HN 0.509 nan 8.240 nan 0.000 0.768 110 E N 0.000 120.171 120.200 -0.049 0.000 2.725 110 E HA 0.000 4.351 4.350 0.001 0.000 0.291 110 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 110 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440