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 3a5p_1_A DATA FIRST_RESID 2 DATA SEQUENCE VWSVQIVDNA GLGANLALYP SGNSSTVPRY VTVTGYAPIT FSEIGPKTVH DATA SEQUENCE QSWYITVHNG DDRAFQLGYE GGGVATATFT AGGNVSISTG FGDAQHLTLK DATA SEQUENCE KLA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.053 176.094 -0.069 0.000 1.182 2 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 2 V CB 0.000 31.699 31.823 -0.207 0.000 1.184 3 W N 1.123 122.271 121.300 -0.253 0.000 3.213 3 W HA 0.883 5.544 4.660 0.002 0.000 0.318 3 W C -0.658 175.719 176.519 -0.237 0.000 1.248 3 W CA -0.213 56.904 57.345 -0.379 0.000 1.187 3 W CB 1.015 30.129 29.460 -0.577 0.000 1.403 3 W HN 1.213 nan 8.180 nan 0.000 0.556 4 S N 0.453 116.151 115.700 -0.004 0.000 2.726 4 S HA 0.843 5.314 4.470 0.002 0.000 0.308 4 S C -1.281 173.347 174.600 0.046 0.000 1.115 4 S CA -0.739 57.424 58.200 -0.062 0.000 0.965 4 S CB 2.013 65.161 63.200 -0.088 0.000 1.145 4 S HN 0.468 nan 8.310 nan 0.000 0.532 5 V N 1.841 121.716 119.914 -0.066 0.000 2.531 5 V HA 0.497 4.618 4.120 0.002 0.000 0.301 5 V C -0.791 175.234 176.094 -0.116 0.000 1.034 5 V CA -0.620 61.582 62.300 -0.164 0.000 0.865 5 V CB 1.561 33.148 31.823 -0.393 0.000 0.995 5 V HN 0.844 nan 8.190 nan 0.000 0.424 6 Q N 3.345 123.100 119.800 -0.075 0.000 2.274 6 Q HA 0.627 4.968 4.340 0.002 0.000 0.260 6 Q C -1.198 174.810 176.000 0.013 0.000 0.974 6 Q CA -0.655 55.131 55.803 -0.028 0.000 0.876 6 Q CB 2.938 31.672 28.738 -0.006 0.000 1.297 6 Q HN 0.597 nan 8.270 nan 0.000 0.446 7 I N 1.459 122.049 120.570 0.034 0.000 2.404 7 I HA 0.300 4.471 4.170 0.002 0.000 0.293 7 I C -0.652 175.530 176.117 0.108 0.000 0.992 7 I CA -0.589 60.780 61.300 0.115 0.000 1.149 7 I CB 2.044 40.077 38.000 0.055 0.000 1.315 7 I HN 0.195 nan 8.210 nan 0.000 0.446 8 V N 4.906 124.932 119.914 0.188 0.000 2.407 8 V HA 0.322 4.443 4.120 0.002 0.000 0.291 8 V C -0.762 175.455 176.094 0.205 0.000 1.018 8 V CA -0.661 61.723 62.300 0.139 0.000 0.842 8 V CB 1.709 33.591 31.823 0.099 0.000 0.996 8 V HN 0.611 nan 8.190 nan 0.000 0.426 9 D N 4.008 124.477 120.400 0.115 0.000 2.479 9 D HA 0.220 4.861 4.640 0.002 0.000 0.218 9 D C 0.380 176.734 176.300 0.090 0.000 1.131 9 D CA -0.141 53.917 54.000 0.097 0.000 0.916 9 D CB 0.458 41.260 40.800 0.002 0.000 1.022 9 D HN 0.402 nan 8.370 nan 0.000 0.515 10 N N 2.154 120.929 118.700 0.125 0.000 2.320 10 N HA 0.193 4.934 4.740 0.002 0.000 0.237 10 N C 0.282 175.845 175.510 0.088 0.000 1.129 10 N CA -0.025 53.077 53.050 0.087 0.000 0.854 10 N CB 1.290 39.822 38.487 0.075 0.000 1.083 10 N HN 0.397 nan 8.380 nan 0.000 0.504 11 A N -0.877 122.001 122.820 0.096 0.000 2.508 11 A HA 0.502 4.823 4.320 0.002 0.000 0.250 11 A C 1.280 178.898 177.584 0.058 0.000 1.208 11 A CA 0.260 52.351 52.037 0.090 0.000 0.960 11 A CB 0.058 19.139 19.000 0.135 0.000 1.099 11 A HN 0.152 nan 8.150 nan 0.000 0.542 12 G N -0.069 108.756 108.800 0.041 0.000 2.221 12 G HA2 -0.261 3.701 3.960 0.002 0.000 0.265 12 G HA3 -0.261 3.701 3.960 0.002 0.000 0.265 12 G C 0.688 175.599 174.900 0.019 0.000 1.041 12 G CA 0.641 45.757 45.100 0.027 0.000 0.807 12 G HN 0.456 nan 8.290 nan 0.000 0.502 13 L N -0.394 120.829 121.223 0.001 0.000 2.270 13 L HA 0.292 4.633 4.340 0.002 0.000 0.210 13 L C 2.571 179.426 176.870 -0.025 0.000 1.104 13 L CA 1.131 55.959 54.840 -0.019 0.000 0.804 13 L CB -0.577 41.432 42.059 -0.083 0.000 0.937 13 L HN 0.924 nan 8.230 nan 0.000 0.450 14 G N 0.509 109.291 108.800 -0.030 0.000 2.634 14 G HA2 -0.470 3.492 3.960 0.002 0.000 0.309 14 G HA3 -0.470 3.492 3.960 0.002 0.000 0.309 14 G C 0.915 175.793 174.900 -0.035 0.000 1.265 14 G CA 0.526 45.611 45.100 -0.025 0.000 0.998 14 G HN 0.426 nan 8.290 nan 0.000 0.551 15 A N 0.052 122.862 122.820 -0.016 0.000 2.239 15 A HA 0.113 4.434 4.320 0.002 0.000 0.209 15 A C 2.028 179.611 177.584 -0.002 0.000 1.171 15 A CA 1.793 53.825 52.037 -0.009 0.000 0.768 15 A CB -0.403 18.601 19.000 0.006 0.000 0.790 15 A HN 0.569 nan 8.150 nan 0.000 0.478 16 N N -0.519 118.178 118.700 -0.006 0.000 2.396 16 N HA -0.031 4.710 4.740 0.002 0.000 0.180 16 N C 0.188 175.685 175.510 -0.022 0.000 1.028 16 N CA 0.558 53.613 53.050 0.008 0.000 0.893 16 N CB -0.172 38.331 38.487 0.026 0.000 0.967 16 N HN 0.500 nan 8.380 nan 0.000 0.440 17 L N 0.381 121.550 121.223 -0.091 0.000 2.296 17 L HA 0.672 5.014 4.340 0.002 0.000 0.286 17 L C -0.811 175.959 176.870 -0.167 0.000 1.023 17 L CA -0.670 54.053 54.840 -0.195 0.000 0.812 17 L CB 1.385 43.224 42.059 -0.367 0.000 1.223 17 L HN -0.019 nan 8.230 nan 0.000 0.421 18 A N 4.544 127.264 122.820 -0.167 0.000 2.594 18 A HA 0.691 5.012 4.320 0.002 0.000 0.295 18 A C -2.102 175.272 177.584 -0.350 0.000 1.071 18 A CA -0.601 51.267 52.037 -0.283 0.000 0.685 18 A CB 1.308 20.097 19.000 -0.352 0.000 1.285 18 A HN 0.796 nan 8.150 nan 0.000 0.405 19 L N 1.140 122.097 121.223 -0.444 0.000 2.295 19 L HA 0.836 5.177 4.340 0.002 0.000 0.285 19 L C -1.759 174.765 176.870 -0.576 0.000 1.035 19 L CA -0.195 54.451 54.840 -0.322 0.000 0.806 19 L CB 0.824 42.777 42.059 -0.176 0.000 1.214 19 L HN 0.576 nan 8.230 nan 0.000 0.426 20 Y N 5.114 125.489 120.300 0.124 0.000 2.406 20 Y HA 0.570 5.122 4.550 0.002 0.000 0.340 20 Y C -2.322 173.704 175.900 0.211 0.000 0.975 20 Y CA -2.384 55.792 58.100 0.127 0.000 1.056 20 Y CB 1.506 40.031 38.460 0.107 0.000 1.210 20 Y HN 0.523 nan 8.280 nan 0.000 0.448 21 P HA 0.167 nan 4.420 nan 0.000 0.275 21 P C -0.510 176.815 177.300 0.042 0.000 1.228 21 P CA -0.296 62.905 63.100 0.169 0.000 0.786 21 P CB 1.495 33.258 31.700 0.105 0.000 0.927 22 S N 0.286 115.985 115.700 -0.002 0.000 2.687 22 S HA 0.622 5.093 4.470 0.002 0.000 0.283 22 S C 1.099 175.664 174.600 -0.057 0.000 1.170 22 S CA 0.077 58.239 58.200 -0.064 0.000 1.008 22 S CB 0.695 63.835 63.200 -0.101 0.000 1.026 22 S HN 0.876 nan 8.310 nan 0.000 0.541 23 G N 0.523 109.278 108.800 -0.074 0.000 2.176 23 G HA2 -0.230 3.732 3.960 0.002 0.000 0.253 23 G HA3 -0.230 3.732 3.960 0.002 0.000 0.253 23 G C -0.099 174.750 174.900 -0.085 0.000 0.979 23 G CA 0.181 45.240 45.100 -0.068 0.000 0.641 23 G HN 0.891 nan 8.290 nan 0.000 0.530 24 N N 0.082 118.712 118.700 -0.116 0.000 2.370 24 N HA 0.640 5.381 4.740 0.002 0.000 0.303 24 N C -0.792 174.591 175.510 -0.211 0.000 1.103 24 N CA 0.159 53.117 53.050 -0.153 0.000 0.848 24 N CB 1.799 40.185 38.487 -0.168 0.000 1.235 24 N HN 0.095 nan 8.380 nan 0.000 0.496 25 S N 1.183 116.755 115.700 -0.213 0.000 2.594 25 S HA 0.638 5.109 4.470 0.002 0.000 0.322 25 S C -0.897 173.505 174.600 -0.330 0.000 1.085 25 S CA -0.337 57.703 58.200 -0.267 0.000 1.116 25 S CB -0.147 62.952 63.200 -0.170 0.000 0.979 25 S HN 0.565 nan 8.310 nan 0.000 0.465 26 S N 2.188 117.560 115.700 -0.546 0.000 2.752 26 S HA 0.545 5.016 4.470 0.002 0.000 0.284 26 S C 0.865 175.025 174.600 -0.734 0.000 1.189 26 S CA 0.150 58.043 58.200 -0.511 0.000 0.835 26 S CB 0.843 63.795 63.200 -0.415 0.000 1.192 26 S HN 0.767 nan 8.310 nan 0.000 0.506 27 T N -0.434 113.862 114.554 -0.429 0.000 3.037 27 T HA 0.259 4.611 4.350 0.002 0.000 0.251 27 T C 1.015 175.621 174.700 -0.156 0.000 1.079 27 T CA 0.692 62.649 62.100 -0.237 0.000 1.067 27 T CB -0.780 68.041 68.868 -0.078 0.000 0.948 27 T HN 0.989 nan 8.240 nan 0.000 0.496 28 V N 0.009 119.776 119.914 -0.244 0.000 2.924 28 V HA 0.456 4.578 4.120 0.002 0.000 0.305 28 V C -2.758 173.301 176.094 -0.058 0.000 1.073 28 V CA -2.424 59.817 62.300 -0.099 0.000 1.098 28 V CB -0.045 31.727 31.823 -0.085 0.000 1.000 28 V HN -0.003 nan 8.190 nan 0.000 0.484 29 P HA 0.373 nan 4.420 nan 0.000 0.267 29 P C -0.793 176.448 177.300 -0.098 0.000 1.200 29 P CA 0.059 63.170 63.100 0.019 0.000 0.772 29 P CB 0.372 32.046 31.700 -0.044 0.000 0.855 30 R N 1.773 122.212 120.500 -0.101 0.000 2.750 30 R HA 0.585 4.926 4.340 0.002 0.000 0.281 30 R C -1.242 174.972 176.300 -0.143 0.000 0.972 30 R CA -0.694 55.376 56.100 -0.049 0.000 0.912 30 R CB 0.937 31.282 30.300 0.074 0.000 1.187 30 R HN 0.429 nan 8.270 nan 0.000 0.464 31 Y N 0.764 121.237 120.300 0.288 0.000 2.326 31 Y HA 0.426 4.977 4.550 0.002 0.000 0.329 31 Y C -0.474 175.591 175.900 0.275 0.000 0.973 31 Y CA -0.945 57.340 58.100 0.309 0.000 1.162 31 Y CB 1.870 40.480 38.460 0.249 0.000 1.147 31 Y HN 0.125 nan 8.280 nan 0.000 0.456 32 V N 3.693 123.877 119.914 0.451 0.000 2.383 32 V HA 0.423 4.545 4.120 0.002 0.000 0.275 32 V C -0.005 176.265 176.094 0.293 0.000 1.036 32 V CA -0.595 61.904 62.300 0.332 0.000 0.889 32 V CB 1.243 33.334 31.823 0.446 0.000 0.985 32 V HN 0.859 nan 8.190 nan 0.000 0.459 33 T N 2.391 117.067 114.554 0.203 0.000 2.823 33 T HA 0.803 5.155 4.350 0.002 0.000 0.279 33 T C -0.789 173.973 174.700 0.104 0.000 0.998 33 T CA -0.738 61.483 62.100 0.202 0.000 0.994 33 T CB 1.782 70.816 68.868 0.276 0.000 0.960 33 T HN 0.280 nan 8.240 nan 0.000 0.448 34 V N 2.645 122.644 119.914 0.143 0.000 2.569 34 V HA 0.353 4.474 4.120 0.002 0.000 0.301 34 V C 0.442 176.679 176.094 0.238 0.000 1.044 34 V CA -0.967 61.410 62.300 0.128 0.000 0.874 34 V CB 1.824 33.705 31.823 0.096 0.000 1.002 34 V HN 1.135 nan 8.190 nan 0.000 0.424 35 T N 3.920 118.570 114.554 0.159 0.000 2.866 35 T HA 0.371 4.722 4.350 0.002 0.000 0.293 35 T C 1.251 176.001 174.700 0.084 0.000 1.005 35 T CA 1.631 63.796 62.100 0.108 0.000 1.162 35 T CB 0.354 69.261 68.868 0.066 0.000 0.968 35 T HN 1.544 nan 8.240 nan 0.000 0.530 36 G N 2.509 111.288 108.800 -0.035 0.000 2.213 36 G HA2 -0.200 3.762 3.960 0.002 0.000 0.226 36 G HA3 -0.200 3.762 3.960 0.002 0.000 0.226 36 G C -0.208 174.410 174.900 -0.471 0.000 0.992 36 G CA -0.369 44.564 45.100 -0.279 0.000 0.632 36 G HN 0.673 nan 8.290 nan 0.000 0.511 37 Y N 0.483 120.812 120.300 0.048 0.000 2.598 37 Y HA 0.749 5.300 4.550 0.002 0.000 0.340 37 Y C 0.704 176.642 175.900 0.063 0.000 1.038 37 Y CA -0.578 57.557 58.100 0.058 0.000 1.100 37 Y CB 1.520 40.026 38.460 0.078 0.000 1.281 37 Y HN 0.438 nan 8.280 nan 0.000 0.488 38 A N 2.424 125.388 122.820 0.239 0.000 2.477 38 A HA 0.415 4.736 4.320 0.002 0.000 0.246 38 A C -2.531 175.164 177.584 0.184 0.000 1.078 38 A CA -1.265 50.869 52.037 0.163 0.000 0.770 38 A CB -0.655 18.420 19.000 0.124 0.000 1.011 38 A HN 0.433 nan 8.150 nan 0.000 0.494 39 P HA 0.172 nan 4.420 nan 0.000 0.267 39 P C -0.688 176.734 177.300 0.203 0.000 1.200 39 P CA 0.268 63.502 63.100 0.224 0.000 0.772 39 P CB 0.334 32.187 31.700 0.254 0.000 0.855 40 I N 1.839 122.539 120.570 0.216 0.000 2.325 40 I HA 0.168 4.339 4.170 0.002 0.000 0.291 40 I C 0.444 176.634 176.117 0.122 0.000 1.019 40 I CA -0.035 61.322 61.300 0.094 0.000 1.302 40 I CB 0.757 38.802 38.000 0.074 0.000 1.401 40 I HN 0.168 nan 8.210 nan 0.000 0.485 41 T N 6.489 121.043 114.554 0.001 0.000 2.799 41 T HA 0.506 4.857 4.350 0.002 0.000 0.286 41 T C -0.470 174.110 174.700 -0.199 0.000 0.973 41 T CA -0.229 61.855 62.100 -0.028 0.000 1.035 41 T CB 0.483 69.374 68.868 0.038 0.000 0.932 41 T HN 0.130 nan 8.240 nan 0.000 0.469 42 F N 2.511 122.417 119.950 -0.073 0.000 2.444 42 F HA 0.622 5.150 4.527 0.002 0.000 0.342 42 F C 0.848 176.701 175.800 0.088 0.000 1.121 42 F CA -0.521 57.464 58.000 -0.027 0.000 0.997 42 F CB 1.656 40.680 39.000 0.041 0.000 1.130 42 F HN 0.675 nan 8.300 nan 0.000 0.454 43 S N 0.826 116.632 115.700 0.176 0.000 2.636 43 S HA 0.354 4.825 4.470 0.002 0.000 0.268 43 S C -0.729 173.990 174.600 0.198 0.000 1.159 43 S CA -1.095 57.274 58.200 0.282 0.000 0.815 43 S CB 1.510 64.818 63.200 0.180 0.000 1.130 43 S HN 0.617 nan 8.310 nan 0.000 0.471 44 E N 0.546 120.891 120.200 0.241 0.000 2.311 44 E HA 0.291 4.642 4.350 0.002 0.000 0.198 44 E C -0.549 176.239 176.600 0.314 0.000 1.115 44 E CA -0.134 56.357 56.400 0.152 0.000 1.140 44 E CB -0.186 29.562 29.700 0.080 0.000 1.204 44 E HN 0.461 nan 8.360 nan 0.000 0.446 45 I N 1.617 122.371 120.570 0.307 0.000 2.587 45 I HA 0.011 4.183 4.170 0.002 0.000 0.284 45 I C 1.150 177.438 176.117 0.285 0.000 1.134 45 I CA -0.002 61.457 61.300 0.264 0.000 1.410 45 I CB 0.652 38.785 38.000 0.223 0.000 1.392 45 I HN 0.092 nan 8.210 nan 0.000 0.545 46 G N 7.465 116.384 108.800 0.198 0.000 2.532 46 G HA2 0.603 4.564 3.960 0.002 0.000 0.291 46 G HA3 0.603 4.564 3.960 0.002 0.000 0.291 46 G C -2.299 172.577 174.900 -0.039 0.000 1.349 46 G CA -0.724 44.390 45.100 0.024 0.000 1.038 46 G HN 0.455 nan 8.290 nan 0.000 0.518 47 P HA 0.303 nan 4.420 nan 0.000 0.279 47 P C -0.826 176.205 177.300 -0.447 0.000 1.276 47 P CA -0.730 62.257 63.100 -0.188 0.000 0.801 47 P CB 1.036 32.668 31.700 -0.114 0.000 1.127 48 K N 0.112 120.189 120.400 -0.540 0.000 2.383 48 K HA 0.145 4.467 4.320 0.002 0.000 0.286 48 K C 0.923 177.330 176.600 -0.321 0.000 1.051 48 K CA 0.161 56.053 56.287 -0.659 0.000 0.974 48 K CB 0.046 32.314 32.500 -0.386 0.000 0.968 48 K HN 0.520 nan 8.250 nan 0.000 0.475 49 T N -0.040 114.354 114.554 -0.267 0.000 2.990 49 T HA 0.048 4.400 4.350 0.002 0.000 0.249 49 T C 0.864 175.511 174.700 -0.089 0.000 1.039 49 T CA 0.193 62.209 62.100 -0.141 0.000 1.036 49 T CB -0.220 68.588 68.868 -0.101 0.000 0.994 49 T HN 0.322 nan 8.240 nan 0.000 0.489 50 V N 0.159 120.027 119.914 -0.077 0.000 3.051 50 V HA 0.301 4.422 4.120 0.002 0.000 0.306 50 V C 1.636 177.717 176.094 -0.021 0.000 1.083 50 V CA -0.425 61.870 62.300 -0.009 0.000 1.104 50 V CB 0.537 32.380 31.823 0.034 0.000 1.027 50 V HN 0.338 nan 8.190 nan 0.000 0.483 51 H N 0.702 119.738 119.070 -0.056 0.000 2.470 51 H HA 0.094 4.652 4.556 0.002 0.000 0.289 51 H C 1.017 176.274 175.328 -0.118 0.000 1.033 51 H CA 0.900 56.904 56.048 -0.074 0.000 1.331 51 H CB 0.394 30.128 29.762 -0.047 0.000 1.414 51 H HN 0.848 nan 8.280 nan 0.000 0.545 52 Q N -0.227 119.575 119.800 0.004 0.000 2.492 52 Q HA 0.038 4.380 4.340 0.002 0.000 0.238 52 Q C 1.703 177.489 176.000 -0.356 0.000 1.045 52 Q CA 0.252 55.960 55.803 -0.158 0.000 0.934 52 Q CB 0.689 29.297 28.738 -0.217 0.000 1.276 52 Q HN 0.070 nan 8.270 nan 0.000 0.521 53 S N -0.222 115.103 115.700 -0.625 0.000 2.370 53 S HA -0.120 4.351 4.470 0.002 0.000 0.226 53 S C -0.234 173.707 174.600 -1.098 0.000 1.033 53 S CA 1.289 58.829 58.200 -1.099 0.000 1.011 53 S CB -0.134 62.014 63.200 -1.752 0.000 0.852 53 S HN 0.519 nan 8.310 nan 0.000 0.457 54 W N -0.247 120.797 121.300 -0.428 0.000 2.882 54 W HA 0.642 5.303 4.660 0.002 0.000 0.345 54 W C -0.734 175.504 176.519 -0.468 0.000 1.125 54 W CA -1.428 55.557 57.345 -0.601 0.000 1.167 54 W CB 0.917 29.587 29.460 -1.316 0.000 1.431 54 W HN 0.129 nan 8.180 nan 0.000 0.543 55 Y N -0.796 119.482 120.300 -0.036 0.000 2.588 55 Y HA 0.863 5.414 4.550 0.002 0.000 0.343 55 Y C -1.366 174.564 175.900 0.050 0.000 1.065 55 Y CA -2.275 55.845 58.100 0.033 0.000 1.038 55 Y CB 1.298 39.762 38.460 0.007 0.000 1.297 55 Y HN 0.356 nan 8.280 nan 0.000 0.467 56 I N 2.395 123.002 120.570 0.061 0.000 2.512 56 I HA 0.341 4.513 4.170 0.002 0.000 0.287 56 I C -0.881 175.249 176.117 0.023 0.000 1.069 56 I CA -0.762 60.383 61.300 -0.258 0.000 1.056 56 I CB 2.454 40.086 38.000 -0.613 0.000 1.229 56 I HN 0.717 nan 8.210 nan 0.000 0.429 57 T N 5.368 119.962 114.554 0.066 0.000 2.845 57 T HA 0.479 4.830 4.350 0.002 0.000 0.288 57 T C -0.124 174.491 174.700 -0.142 0.000 0.980 57 T CA -0.398 61.718 62.100 0.027 0.000 1.071 57 T CB 1.683 70.625 68.868 0.124 0.000 0.941 57 T HN 0.198 nan 8.240 nan 0.000 0.487 58 V N 3.994 123.705 119.914 -0.339 0.000 2.448 58 V HA 0.351 4.472 4.120 0.002 0.000 0.295 58 V C -0.669 175.044 176.094 -0.634 0.000 1.025 58 V CA -0.868 61.072 62.300 -0.599 0.000 0.859 58 V CB 1.155 32.472 31.823 -0.843 0.000 0.988 58 V HN 0.865 nan 8.190 nan 0.000 0.431 59 H N 2.873 121.706 119.070 -0.395 0.000 2.476 59 H HA 0.407 4.964 4.556 0.002 0.000 0.328 59 H C 0.041 175.215 175.328 -0.256 0.000 1.073 59 H CA -0.360 55.529 56.048 -0.265 0.000 1.229 59 H CB 1.032 30.716 29.762 -0.130 0.000 1.432 59 H HN 0.555 nan 8.280 nan 0.000 0.477 60 N N 2.854 121.464 118.700 -0.149 0.000 2.558 60 N HA 0.238 4.980 4.740 0.002 0.000 0.233 60 N C 0.822 176.334 175.510 0.003 0.000 1.038 60 N CA 0.938 53.928 53.050 -0.100 0.000 0.934 60 N CB 0.093 38.489 38.487 -0.152 0.000 1.175 60 N HN 0.987 nan 8.380 nan 0.000 0.512 61 G N 4.232 113.063 108.800 0.051 0.000 2.591 61 G HA2 -0.405 3.556 3.960 0.002 0.000 0.298 61 G HA3 -0.405 3.556 3.960 0.002 0.000 0.298 61 G C 0.688 175.634 174.900 0.077 0.000 1.195 61 G CA 0.681 45.824 45.100 0.072 0.000 0.989 61 G HN 0.546 nan 8.290 nan 0.000 0.551 62 D N 1.723 122.160 120.400 0.063 0.000 2.178 62 D HA 0.153 4.795 4.640 0.002 0.000 0.202 62 D C 0.663 177.039 176.300 0.128 0.000 0.974 62 D CA 1.342 55.380 54.000 0.063 0.000 0.841 62 D CB -0.022 40.804 40.800 0.044 0.000 0.953 62 D HN 0.420 nan 8.370 nan 0.000 0.478 63 D N 0.344 120.806 120.400 0.103 0.000 2.177 63 D HA 0.125 4.766 4.640 0.002 0.000 0.247 63 D C 0.221 176.506 176.300 -0.025 0.000 1.063 63 D CA -0.428 53.614 54.000 0.070 0.000 0.867 63 D CB 1.135 41.938 40.800 0.004 0.000 1.168 63 D HN -0.082 nan 8.370 nan 0.000 0.445 64 R N 1.326 121.746 120.500 -0.134 0.000 2.404 64 R HA 0.203 4.545 4.340 0.002 0.000 0.315 64 R C 0.520 176.594 176.300 -0.376 0.000 1.032 64 R CA -0.127 55.651 56.100 -0.537 0.000 0.992 64 R CB 0.565 30.613 30.300 -0.419 0.000 0.959 64 R HN 0.550 nan 8.270 nan 0.000 0.428 65 A N 5.489 127.986 122.820 -0.539 0.000 1.862 65 A HA 0.160 4.481 4.320 0.002 0.000 0.211 65 A C -0.051 177.279 177.584 -0.422 0.000 1.220 65 A CA 0.847 52.543 52.037 -0.569 0.000 0.616 65 A CB 0.062 18.467 19.000 -0.991 0.000 0.878 65 A HN 0.742 nan 8.150 nan 0.000 0.453 66 F N -3.962 115.877 119.950 -0.184 0.000 2.978 66 F HA 0.604 5.132 4.527 0.002 0.000 0.324 66 F C -0.991 174.732 175.800 -0.129 0.000 1.157 66 F CA -1.192 56.730 58.000 -0.130 0.000 0.879 66 F CB 0.814 39.762 39.000 -0.086 0.000 1.364 66 F HN 0.120 nan 8.300 nan 0.000 0.465 67 Q N 1.200 121.143 119.800 0.237 0.000 2.365 67 Q HA 0.792 5.134 4.340 0.002 0.000 0.269 67 Q C -1.916 174.203 176.000 0.198 0.000 1.061 67 Q CA -0.877 55.022 55.803 0.159 0.000 0.816 67 Q CB 2.443 31.215 28.738 0.056 0.000 1.325 67 Q HN 0.764 nan 8.270 nan 0.000 0.446 68 L N 1.516 122.859 121.223 0.199 0.000 2.334 68 L HA 0.812 5.154 4.340 0.002 0.000 0.272 68 L C 0.364 177.354 176.870 0.200 0.000 1.020 68 L CA -0.962 53.988 54.840 0.184 0.000 0.812 68 L CB 1.785 43.960 42.059 0.193 0.000 1.264 68 L HN 0.707 nan 8.230 nan 0.000 0.439 69 G N 0.458 109.373 108.800 0.190 0.000 2.473 69 G HA2 0.700 4.661 3.960 0.002 0.000 0.321 69 G HA3 0.700 4.661 3.960 0.002 0.000 0.321 69 G C -1.781 173.214 174.900 0.159 0.000 1.200 69 G CA -0.345 44.837 45.100 0.137 0.000 0.963 69 G HN 0.628 nan 8.290 nan 0.000 0.483 70 Y N -1.464 118.739 120.300 -0.162 0.000 2.609 70 Y HA 0.751 5.302 4.550 0.002 0.000 0.336 70 Y C -0.849 174.712 175.900 -0.565 0.000 1.129 70 Y CA -1.421 56.366 58.100 -0.521 0.000 1.040 70 Y CB 1.389 39.794 38.460 -0.092 0.000 1.310 70 Y HN 0.413 nan 8.280 nan 0.000 0.460 71 E N 1.083 120.771 120.200 -0.853 0.000 2.263 71 E HA 0.578 4.929 4.350 0.002 0.000 0.264 71 E C 0.418 177.160 176.600 0.237 0.000 0.923 71 E CA 0.020 56.264 56.400 -0.260 0.000 0.802 71 E CB 1.731 31.256 29.700 -0.292 0.000 1.228 71 E HN 1.182 nan 8.360 nan 0.000 0.417 72 G N 1.422 110.442 108.800 0.366 0.000 2.564 72 G HA2 -0.258 3.703 3.960 0.002 0.000 0.273 72 G HA3 -0.258 3.703 3.960 0.002 0.000 0.273 72 G C 0.321 175.441 174.900 0.367 0.000 1.242 72 G CA -0.271 45.027 45.100 0.330 0.000 0.951 72 G HN 0.711 nan 8.290 nan 0.000 0.564 73 G N 0.663 109.599 108.800 0.227 0.000 2.365 73 G HA2 0.663 4.624 3.960 0.002 0.000 0.293 73 G HA3 0.663 4.624 3.960 0.002 0.000 0.293 73 G C 0.596 175.536 174.900 0.066 0.000 1.128 73 G CA 1.018 46.193 45.100 0.125 0.000 0.971 73 G HN 1.604 nan 8.290 nan 0.000 0.422 74 G N 0.175 108.831 108.800 -0.240 0.000 2.442 74 G HA2 0.438 4.400 3.960 0.002 0.000 0.249 74 G HA3 0.438 4.400 3.960 0.002 0.000 0.249 74 G C -0.538 174.252 174.900 -0.184 0.000 1.263 74 G CA -0.203 44.578 45.100 -0.531 0.000 0.846 74 G HN 0.729 nan 8.290 nan 0.000 0.555 75 V N 1.603 121.494 119.914 -0.038 0.000 2.419 75 V HA 0.559 4.681 4.120 0.002 0.000 0.287 75 V C 0.327 176.441 176.094 0.035 0.000 1.017 75 V CA -0.914 61.392 62.300 0.010 0.000 0.844 75 V CB 1.190 33.031 31.823 0.030 0.000 1.011 75 V HN 1.090 nan 8.190 nan 0.000 0.429 76 A N 3.402 126.233 122.820 0.019 0.000 2.269 76 A HA 0.692 5.013 4.320 0.002 0.000 0.302 76 A C 0.369 177.957 177.584 0.007 0.000 1.266 76 A CA -0.153 51.906 52.037 0.037 0.000 0.894 76 A CB 0.222 19.245 19.000 0.037 0.000 1.147 76 A HN 0.683 nan 8.150 nan 0.000 0.537 77 T N 2.537 117.120 114.554 0.048 0.000 2.749 77 T HA 0.560 4.911 4.350 0.002 0.000 0.287 77 T C 0.127 174.866 174.700 0.066 0.000 0.970 77 T CA 0.078 62.202 62.100 0.040 0.000 0.980 77 T CB 1.245 70.134 68.868 0.036 0.000 0.924 77 T HN 0.909 nan 8.240 nan 0.000 0.456 78 A N 3.411 126.282 122.820 0.085 0.000 2.258 78 A HA 0.637 4.959 4.320 0.002 0.000 0.316 78 A C 0.329 177.928 177.584 0.024 0.000 1.279 78 A CA -0.664 51.405 52.037 0.053 0.000 0.876 78 A CB 0.362 19.466 19.000 0.174 0.000 1.170 78 A HN 0.688 nan 8.150 nan 0.000 0.520 79 T N 3.063 117.554 114.554 -0.106 0.000 2.758 79 T HA 0.519 4.870 4.350 0.002 0.000 0.285 79 T C -0.687 173.903 174.700 -0.184 0.000 0.981 79 T CA 0.191 62.279 62.100 -0.021 0.000 0.965 79 T CB 0.020 68.892 68.868 0.007 0.000 0.927 79 T HN 0.358 nan 8.240 nan 0.000 0.448 80 F N 2.789 122.753 119.950 0.025 0.000 2.408 80 F HA 0.526 5.054 4.527 0.002 0.000 0.344 80 F C 1.262 177.072 175.800 0.016 0.000 1.112 80 F CA -0.647 57.361 58.000 0.013 0.000 1.096 80 F CB 1.479 40.480 39.000 0.001 0.000 1.129 80 F HN 0.510 nan 8.300 nan 0.000 0.486 81 T N -0.054 114.582 114.554 0.137 0.000 2.916 81 T HA 0.807 5.159 4.350 0.002 0.000 0.292 81 T C -0.251 174.509 174.700 0.099 0.000 1.064 81 T CA -1.192 60.971 62.100 0.105 0.000 1.011 81 T CB 1.526 70.435 68.868 0.068 0.000 1.152 81 T HN 0.745 nan 8.240 nan 0.000 0.510 82 A N -0.092 122.776 122.820 0.080 0.000 2.520 82 A HA 0.519 4.841 4.320 0.002 0.000 0.235 82 A C 1.593 179.218 177.584 0.067 0.000 1.065 82 A CA 0.449 52.529 52.037 0.072 0.000 0.764 82 A CB -1.321 17.715 19.000 0.060 0.000 1.002 82 A HN 2.497 nan 8.150 nan 0.000 0.502 83 G N -0.006 108.835 108.800 0.069 0.000 2.132 83 G HA2 0.218 4.180 3.960 0.002 0.000 0.234 83 G HA3 0.218 4.180 3.960 0.002 0.000 0.234 83 G C 1.562 176.490 174.900 0.046 0.000 0.989 83 G CA 0.808 45.949 45.100 0.068 0.000 0.676 83 G HN 2.852 nan 8.290 nan 0.000 0.522 84 G N -1.096 107.705 108.800 0.001 0.000 2.160 84 G HA2 -0.310 3.651 3.960 0.002 0.000 0.251 84 G HA3 -0.310 3.651 3.960 0.002 0.000 0.251 84 G C 0.081 174.942 174.900 -0.064 0.000 1.008 84 G CA 0.462 45.495 45.100 -0.112 0.000 0.724 84 G HN 0.983 nan 8.290 nan 0.000 0.514 85 N N -0.204 118.500 118.700 0.006 0.000 2.472 85 N HA 0.479 5.220 4.740 0.002 0.000 0.277 85 N C -0.157 175.263 175.510 -0.151 0.000 1.081 85 N CA 0.118 53.175 53.050 0.011 0.000 0.973 85 N CB 1.992 40.579 38.487 0.166 0.000 1.105 85 N HN 0.142 nan 8.380 nan 0.000 0.470 86 V N 0.792 120.504 119.914 -0.337 0.000 2.577 86 V HA 0.287 4.409 4.120 0.002 0.000 0.303 86 V C -0.013 175.907 176.094 -0.289 0.000 1.042 86 V CA -0.829 61.175 62.300 -0.492 0.000 0.872 86 V CB 1.740 33.190 31.823 -0.622 0.000 0.998 86 V HN 0.587 nan 8.190 nan 0.000 0.423 87 S N 5.458 121.044 115.700 -0.190 0.000 2.437 87 S HA 0.779 5.251 4.470 0.002 0.000 0.305 87 S C -0.745 173.820 174.600 -0.059 0.000 1.109 87 S CA -0.454 57.708 58.200 -0.065 0.000 1.099 87 S CB 0.430 63.621 63.200 -0.015 0.000 1.004 87 S HN 0.561 nan 8.310 nan 0.000 0.475 88 I N 3.689 124.257 120.570 -0.003 0.000 2.406 88 I HA 0.491 4.663 4.170 0.002 0.000 0.290 88 I C -0.086 176.056 176.117 0.041 0.000 0.999 88 I CA -0.446 60.904 61.300 0.085 0.000 1.124 88 I CB 2.011 40.176 38.000 0.276 0.000 1.289 88 I HN 0.542 nan 8.210 nan 0.000 0.441 89 S N 2.427 118.165 115.700 0.064 0.000 2.546 89 S HA 0.515 4.986 4.470 0.002 0.000 0.274 89 S C 0.342 175.000 174.600 0.096 0.000 1.121 89 S CA -0.297 57.933 58.200 0.050 0.000 0.887 89 S CB 1.703 64.911 63.200 0.013 0.000 1.094 89 S HN 0.755 nan 8.310 nan 0.000 0.474 90 T N -0.121 114.516 114.554 0.139 0.000 3.010 90 T HA 0.440 4.791 4.350 0.002 0.000 0.257 90 T C 1.389 176.224 174.700 0.224 0.000 1.020 90 T CA 0.687 62.921 62.100 0.223 0.000 0.938 90 T CB 0.225 69.306 68.868 0.355 0.000 1.049 90 T HN 1.806 nan 8.240 nan 0.000 0.522 91 G N 1.144 109.981 108.800 0.062 0.000 2.176 91 G HA2 -0.180 3.781 3.960 0.002 0.000 0.253 91 G HA3 -0.180 3.781 3.960 0.002 0.000 0.253 91 G C -0.189 174.445 174.900 -0.442 0.000 0.979 91 G CA -0.179 44.814 45.100 -0.179 0.000 0.641 91 G HN 0.568 nan 8.290 nan 0.000 0.530 92 F N 0.797 120.782 119.950 0.058 0.000 2.493 92 F HA 0.602 5.130 4.527 0.002 0.000 0.329 92 F C 1.028 176.844 175.800 0.026 0.000 1.126 92 F CA 0.125 58.156 58.000 0.051 0.000 0.937 92 F CB 1.835 40.888 39.000 0.087 0.000 1.146 92 F HN 0.879 nan 8.300 nan 0.000 0.442 93 G N 2.669 111.547 108.800 0.131 0.000 2.698 93 G HA2 -0.185 3.776 3.960 0.002 0.000 0.233 93 G HA3 -0.185 3.776 3.960 0.002 0.000 0.233 93 G C -1.209 173.694 174.900 0.007 0.000 1.352 93 G CA -0.918 44.216 45.100 0.057 0.000 0.879 93 G HN 0.569 nan 8.290 nan 0.000 0.567 94 D N 0.777 121.162 120.400 -0.026 0.000 2.283 94 D HA 0.567 5.209 4.640 0.002 0.000 0.248 94 D C 1.039 177.289 176.300 -0.083 0.000 1.072 94 D CA 0.671 54.638 54.000 -0.055 0.000 0.929 94 D CB 1.335 42.094 40.800 -0.067 0.000 1.182 94 D HN 0.956 nan 8.370 nan 0.000 0.433 95 A N 1.887 124.657 122.820 -0.082 0.000 2.466 95 A HA 0.145 4.466 4.320 0.002 0.000 0.238 95 A C 0.092 177.558 177.584 -0.197 0.000 1.074 95 A CA 0.142 52.114 52.037 -0.108 0.000 0.774 95 A CB 0.283 19.244 19.000 -0.066 0.000 1.015 95 A HN 0.508 nan 8.150 nan 0.000 0.498 96 Q N 0.376 119.977 119.800 -0.331 0.000 2.375 96 Q HA 0.338 4.679 4.340 0.002 0.000 0.271 96 Q C -0.910 174.890 176.000 -0.334 0.000 1.074 96 Q CA -0.649 54.810 55.803 -0.574 0.000 0.808 96 Q CB 2.386 30.248 28.738 -1.459 0.000 1.327 96 Q HN 0.877 nan 8.270 nan 0.000 0.441 97 H N 2.851 121.788 119.070 -0.222 0.000 2.463 97 H HA 0.613 5.170 4.556 0.002 0.000 0.332 97 H C -1.383 174.038 175.328 0.154 0.000 1.127 97 H CA -0.521 55.509 56.048 -0.030 0.000 1.238 97 H CB 1.075 30.811 29.762 -0.043 0.000 1.478 97 H HN 0.551 nan 8.280 nan 0.000 0.499 98 L N 1.324 122.260 121.223 -0.479 0.000 2.403 98 L HA 0.598 4.940 4.340 0.002 0.000 0.253 98 L C -0.916 175.586 176.870 -0.613 0.000 1.045 98 L CA -0.837 53.791 54.840 -0.354 0.000 0.845 98 L CB 1.707 43.700 42.059 -0.110 0.000 1.447 98 L HN 0.437 nan 8.230 nan 0.000 0.411 99 T N 1.473 115.878 114.554 -0.249 0.000 2.807 99 T HA 0.618 4.970 4.350 0.002 0.000 0.279 99 T C -0.010 174.640 174.700 -0.083 0.000 0.993 99 T CA -0.483 61.536 62.100 -0.134 0.000 0.970 99 T CB 1.100 69.976 68.868 0.013 0.000 0.950 99 T HN 0.594 nan 8.240 nan 0.000 0.441 100 L N 2.888 124.041 121.223 -0.117 0.000 2.543 100 L HA 0.135 4.476 4.340 0.002 0.000 0.285 100 L C 0.598 177.523 176.870 0.092 0.000 1.236 100 L CA 0.278 55.056 54.840 -0.104 0.000 0.871 100 L CB 0.125 41.867 42.059 -0.528 0.000 1.121 100 L HN 0.471 nan 8.230 nan 0.000 0.501 101 K N 3.653 124.179 120.400 0.210 0.000 2.240 101 K HA 0.293 4.615 4.320 0.002 0.000 0.271 101 K C -0.591 176.215 176.600 0.344 0.000 1.018 101 K CA -0.667 55.760 56.287 0.233 0.000 0.874 101 K CB 1.287 33.863 32.500 0.127 0.000 1.098 101 K HN 0.328 nan 8.250 nan 0.000 0.458 102 K N 2.842 123.399 120.400 0.263 0.000 2.448 102 K HA 0.086 4.407 4.320 0.002 0.000 0.278 102 K C -0.158 176.433 176.600 -0.015 0.000 1.009 102 K CA -0.042 56.245 56.287 -0.001 0.000 0.995 102 K CB 0.431 32.895 32.500 -0.059 0.000 0.917 102 K HN 0.385 nan 8.250 nan 0.000 0.481 103 L N 3.144 124.317 121.223 -0.083 0.000 2.313 103 L HA 0.183 4.525 4.340 0.002 0.000 0.282 103 L C 0.550 177.389 176.870 -0.052 0.000 1.092 103 L CA -0.356 54.459 54.840 -0.041 0.000 0.831 103 L CB 0.930 42.967 42.059 -0.037 0.000 1.159 103 L HN 0.716 nan 8.230 nan 0.000 0.442 104 A N 0.000 122.806 122.820 -0.024 0.000 2.254 104 A HA 0.000 4.321 4.320 0.002 0.000 0.244 104 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 104 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486