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 2aad_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPK KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 2 c N 0.769 119.347 118.600 -0.037 0.000 2.355 2 c HA 0.559 5.129 4.570 0.001 0.000 0.332 2 c C 1.100 175.153 174.090 -0.061 0.000 1.255 2 c CA -0.402 55.908 56.329 -0.032 0.000 1.792 2 c CB 0.770 43.261 42.510 -0.032 0.000 2.300 2 c HN 0.858 nan 8.230 nan 0.000 0.515 3 D N 0.054 120.421 120.400 -0.054 0.000 2.194 3 D HA 0.013 4.654 4.640 0.001 0.000 0.204 3 D C -0.431 175.564 176.300 -0.509 0.000 0.964 3 D CA 1.627 55.482 54.000 -0.241 0.000 0.846 3 D CB 0.262 40.963 40.800 -0.164 0.000 0.962 3 D HN 0.662 nan 8.370 nan 0.000 0.490 4 Y N -0.915 119.421 120.300 0.060 0.000 2.433 4 Y HA 0.282 4.832 4.550 0.001 0.000 0.337 4 Y C 0.002 175.948 175.900 0.078 0.000 1.026 4 Y CA -0.961 57.184 58.100 0.075 0.000 1.037 4 Y CB 2.285 40.811 38.460 0.110 0.000 1.245 4 Y HN -0.391 nan 8.280 nan 0.000 0.443 5 T N 1.820 116.472 114.554 0.163 0.000 2.840 5 T HA 0.571 4.921 4.350 0.001 0.000 0.287 5 T C -1.342 173.417 174.700 0.098 0.000 0.991 5 T CA -0.401 61.742 62.100 0.073 0.000 0.964 5 T CB 0.027 68.899 68.868 0.006 0.000 0.954 5 T HN 0.734 nan 8.240 nan 0.000 0.438 6 c N 5.047 123.703 118.600 0.093 0.000 2.409 6 c HA 0.830 5.401 4.570 0.001 0.000 0.297 6 c C 1.680 175.807 174.090 0.062 0.000 1.083 6 c CA -0.007 56.390 56.329 0.113 0.000 1.515 6 c CB -0.840 41.786 42.510 0.193 0.000 1.869 6 c HN 1.436 nan 8.230 nan 0.000 0.413 7 G N 3.513 112.343 108.800 0.050 0.000 2.595 7 G HA2 -0.302 3.659 3.960 0.001 0.000 0.297 7 G HA3 -0.302 3.659 3.960 0.001 0.000 0.297 7 G C 1.156 176.059 174.900 0.005 0.000 1.181 7 G CA 0.688 45.809 45.100 0.034 0.000 0.963 7 G HN 0.581 nan 8.290 nan 0.000 0.541 8 S N 1.890 117.586 115.700 -0.006 0.000 2.535 8 S HA 0.208 4.679 4.470 0.001 0.000 0.214 8 S C 0.623 175.174 174.600 -0.081 0.000 0.980 8 S CA 0.088 58.269 58.200 -0.031 0.000 0.907 8 S CB -0.042 63.145 63.200 -0.022 0.000 0.790 8 S HN 0.555 nan 8.310 nan 0.000 0.510 9 N N 1.289 119.925 118.700 -0.106 0.000 2.472 9 N HA 0.200 4.941 4.740 0.001 0.000 0.277 9 N C -0.866 174.392 175.510 -0.420 0.000 1.081 9 N CA -0.109 52.771 53.050 -0.284 0.000 0.973 9 N CB 1.065 39.409 38.487 -0.238 0.000 1.105 9 N HN 0.097 nan 8.380 nan 0.000 0.470 10 c N 4.143 122.436 118.600 -0.511 0.000 2.273 10 c HA 0.547 5.118 4.570 0.001 0.000 0.328 10 c C -1.136 172.637 174.090 -0.529 0.000 1.275 10 c CA -0.474 55.634 56.329 -0.369 0.000 1.704 10 c CB -1.733 40.665 42.510 -0.186 0.000 2.326 10 c HN 0.565 nan 8.230 nan 0.000 0.517 11 Y N 3.445 123.787 120.300 0.070 0.000 2.462 11 Y HA 0.534 5.085 4.550 0.001 0.000 0.346 11 Y C 0.578 176.544 175.900 0.111 0.000 0.976 11 Y CA -0.495 57.659 58.100 0.090 0.000 1.044 11 Y CB 1.809 40.334 38.460 0.108 0.000 1.230 11 Y HN 0.705 nan 8.280 nan 0.000 0.455 12 S N -0.247 115.613 115.700 0.267 0.000 2.713 12 S HA 0.349 4.820 4.470 0.001 0.000 0.283 12 S C 0.819 175.543 174.600 0.207 0.000 1.161 12 S CA -0.371 57.928 58.200 0.165 0.000 0.999 12 S CB 1.605 64.864 63.200 0.099 0.000 1.039 12 S HN 0.612 nan 8.310 nan 0.000 0.548 13 S N 1.376 117.168 115.700 0.154 0.000 2.370 13 S HA -0.132 4.339 4.470 0.001 0.000 0.226 13 S C 2.238 176.894 174.600 0.093 0.000 1.033 13 S CA 1.701 59.994 58.200 0.155 0.000 1.011 13 S CB -0.850 62.407 63.200 0.094 0.000 0.852 13 S HN 0.924 nan 8.310 nan 0.000 0.457 14 S N 1.938 117.680 115.700 0.071 0.000 2.400 14 S HA -0.157 4.314 4.470 0.001 0.000 0.232 14 S C 1.322 175.948 174.600 0.043 0.000 1.025 14 S CA 1.211 59.438 58.200 0.044 0.000 0.993 14 S CB -0.525 62.698 63.200 0.038 0.000 0.808 14 S HN 0.398 nan 8.310 nan 0.000 0.478 15 D N 1.682 122.128 120.400 0.077 0.000 2.097 15 D HA -0.028 4.613 4.640 0.001 0.000 0.197 15 D C 2.224 178.516 176.300 -0.014 0.000 0.984 15 D CA 1.115 55.158 54.000 0.071 0.000 0.826 15 D CB -0.589 40.317 40.800 0.177 0.000 0.973 15 D HN 0.319 nan 8.370 nan 0.000 0.460 16 V N 1.155 121.050 119.914 -0.031 0.000 2.287 16 V HA -0.238 3.883 4.120 0.001 0.000 0.248 16 V C 2.575 178.614 176.094 -0.091 0.000 1.053 16 V CA 1.765 63.984 62.300 -0.135 0.000 1.027 16 V CB -0.621 31.083 31.823 -0.199 0.000 0.646 16 V HN 0.132 nan 8.190 nan 0.000 0.447 17 S N -0.347 115.323 115.700 -0.050 0.000 2.370 17 S HA -0.229 4.242 4.470 0.001 0.000 0.226 17 S C 2.064 176.623 174.600 -0.068 0.000 1.033 17 S CA 2.093 60.256 58.200 -0.062 0.000 1.011 17 S CB -0.458 62.718 63.200 -0.038 0.000 0.852 17 S HN 0.701 nan 8.310 nan 0.000 0.457 18 T N 2.057 116.590 114.554 -0.035 0.000 2.821 18 T HA 0.051 4.402 4.350 0.001 0.000 0.267 18 T C 2.133 176.826 174.700 -0.012 0.000 1.046 18 T CA 1.083 63.170 62.100 -0.022 0.000 1.139 18 T CB -0.423 68.454 68.868 0.014 0.000 0.871 18 T HN 0.451 nan 8.240 nan 0.000 0.454 19 A N 1.330 124.161 122.820 0.019 0.000 1.845 19 A HA -0.164 4.156 4.320 0.001 0.000 0.215 19 A C 2.281 179.859 177.584 -0.009 0.000 1.195 19 A CA 1.845 53.963 52.037 0.135 0.000 0.616 19 A CB -0.891 18.192 19.000 0.139 0.000 0.832 19 A HN 0.518 nan 8.150 nan 0.000 0.443 20 Q N -0.589 119.156 119.800 -0.092 0.000 2.077 20 Q HA -0.223 4.118 4.340 0.001 0.000 0.206 20 Q C 2.204 177.960 176.000 -0.406 0.000 0.989 20 Q CA 2.011 57.654 55.803 -0.267 0.000 0.853 20 Q CB -0.375 28.227 28.738 -0.228 0.000 0.907 20 Q HN 0.619 nan 8.270 nan 0.000 0.418 21 A N 0.424 123.078 122.820 -0.276 0.000 1.933 21 A HA -0.134 4.187 4.320 0.001 0.000 0.218 21 A C 2.211 179.619 177.584 -0.293 0.000 1.175 21 A CA 1.713 53.601 52.037 -0.248 0.000 0.628 21 A CB -0.838 18.069 19.000 -0.154 0.000 0.814 21 A HN 0.571 nan 8.150 nan 0.000 0.444 22 A N -0.538 122.076 122.820 -0.343 0.000 1.898 22 A HA 0.180 4.500 4.320 0.001 0.000 0.216 22 A C 2.410 179.472 177.584 -0.871 0.000 1.181 22 A CA 1.795 53.557 52.037 -0.458 0.000 0.620 22 A CB -1.331 17.483 19.000 -0.310 0.000 0.819 22 A HN 0.693 nan 8.150 nan 0.000 0.442 23 G N -1.894 106.170 108.800 -1.227 0.000 2.418 23 G HA2 -0.254 3.707 3.960 0.001 0.000 0.217 23 G HA3 -0.254 3.707 3.960 0.001 0.000 0.217 23 G C 1.569 176.116 174.900 -0.588 0.000 1.158 23 G CA 1.243 45.637 45.100 -1.177 0.000 0.771 23 G HN 0.539 nan 8.290 nan 0.000 0.545 24 Y N 1.145 120.891 120.300 -0.924 0.000 2.242 24 Y HA 0.016 4.567 4.550 0.001 0.000 0.291 24 Y C 2.784 178.529 175.900 -0.258 0.000 1.137 24 Y CA 1.805 59.546 58.100 -0.597 0.000 1.181 24 Y CB 0.008 38.071 38.460 -0.661 0.000 0.989 24 Y HN 0.006 nan 8.280 nan 0.000 0.527 25 K N 0.489 120.750 120.400 -0.230 0.000 2.032 25 K HA -0.191 4.130 4.320 0.001 0.000 0.209 25 K C 2.061 178.517 176.600 -0.239 0.000 1.048 25 K CA 1.814 57.976 56.287 -0.208 0.000 0.927 25 K CB -0.657 31.742 32.500 -0.169 0.000 0.712 25 K HN 0.420 nan 8.250 nan 0.000 0.441 26 L N -0.129 120.944 121.223 -0.250 0.000 2.056 26 L HA -0.193 4.147 4.340 0.001 0.000 0.207 26 L C 2.789 179.567 176.870 -0.153 0.000 1.078 26 L CA 1.306 56.041 54.840 -0.175 0.000 0.749 26 L CB -0.617 41.345 42.059 -0.162 0.000 0.901 26 L HN 0.411 nan 8.230 nan 0.000 0.433 27 H N 0.842 119.756 119.070 -0.260 0.000 2.319 27 H HA -0.208 4.349 4.556 0.001 0.000 0.297 27 H C 1.898 177.011 175.328 -0.357 0.000 1.097 27 H CA 2.158 58.030 56.048 -0.293 0.000 1.285 27 H CB 0.232 29.809 29.762 -0.307 0.000 1.368 27 H HN 0.471 nan 8.280 nan 0.000 0.495 28 E N -0.073 119.806 120.200 -0.535 0.000 2.150 28 E HA -0.132 4.219 4.350 0.001 0.000 0.193 28 E C 1.496 177.901 176.600 -0.325 0.000 0.985 28 E CA 0.977 57.079 56.400 -0.497 0.000 0.814 28 E CB 0.079 29.536 29.700 -0.404 0.000 0.752 28 E HN 0.549 nan 8.360 nan 0.000 0.466 29 D N -0.390 119.865 120.400 -0.243 0.000 2.347 29 D HA 0.021 4.662 4.640 0.001 0.000 0.213 29 D C 1.053 177.264 176.300 -0.148 0.000 0.985 29 D CA 0.872 54.774 54.000 -0.162 0.000 0.879 29 D CB 0.448 41.180 40.800 -0.114 0.000 0.919 29 D HN 0.291 nan 8.370 nan 0.000 0.526 30 G N 1.408 110.095 108.800 -0.189 0.000 2.182 30 G HA2 -0.282 3.679 3.960 0.001 0.000 0.248 30 G HA3 -0.282 3.679 3.960 0.001 0.000 0.248 30 G C -0.094 174.766 174.900 -0.065 0.000 1.042 30 G CA 0.038 45.053 45.100 -0.143 0.000 0.775 30 G HN 0.341 nan 8.290 nan 0.000 0.501 31 E N -0.660 119.513 120.200 -0.045 0.000 2.263 31 E HA 0.755 5.106 4.350 0.001 0.000 0.264 31 E C -0.094 176.547 176.600 0.069 0.000 0.923 31 E CA -0.580 55.826 56.400 0.009 0.000 0.802 31 E CB 1.831 31.535 29.700 0.006 0.000 1.228 31 E HN 0.090 nan 8.360 nan 0.000 0.417 32 T N 0.535 115.152 114.554 0.105 0.000 2.916 32 T HA 0.600 4.951 4.350 0.001 0.000 0.292 32 T C -1.354 173.482 174.700 0.227 0.000 1.055 32 T CA -0.554 61.657 62.100 0.185 0.000 1.009 32 T CB 1.521 70.461 68.868 0.120 0.000 1.118 32 T HN 0.130 nan 8.240 nan 0.000 0.497 33 V N 1.312 121.431 119.914 0.341 0.000 2.808 33 V HA 0.805 4.926 4.120 0.001 0.000 0.308 33 V C 0.213 176.547 176.094 0.401 0.000 1.099 33 V CA 0.437 62.938 62.300 0.336 0.000 0.920 33 V CB 1.465 33.546 31.823 0.429 0.000 1.014 33 V HN 1.370 nan 8.190 nan 0.000 0.425 34 G N 3.869 112.820 108.800 0.252 0.000 2.795 34 G HA2 -0.139 3.822 3.960 0.001 0.000 0.664 34 G HA3 -0.139 3.822 3.960 0.001 0.000 0.664 34 G C 0.649 175.649 174.900 0.168 0.000 1.381 34 G CA 0.000 45.259 45.100 0.265 0.000 0.853 34 G HN 0.900 nan 8.290 nan 0.000 0.545 35 S N -0.208 115.581 115.700 0.150 0.000 2.474 35 S HA -0.055 4.415 4.470 0.001 0.000 0.235 35 S C 1.667 176.278 174.600 0.019 0.000 0.997 35 S CA 1.537 59.782 58.200 0.076 0.000 0.949 35 S CB -0.236 63.010 63.200 0.077 0.000 0.766 35 S HN 0.578 nan 8.310 nan 0.000 0.517 36 N N 0.842 119.519 118.700 -0.038 0.000 2.251 36 N HA 0.194 4.934 4.740 0.001 0.000 0.217 36 N C -0.759 174.472 175.510 -0.465 0.000 1.124 36 N CA -0.182 52.713 53.050 -0.258 0.000 0.843 36 N CB 0.395 38.715 38.487 -0.277 0.000 1.024 36 N HN -0.042 nan 8.380 nan 0.000 0.501 37 S N 1.154 116.720 115.700 -0.223 0.000 3.267 37 S HA -0.220 4.251 4.470 0.001 0.000 0.389 37 S C -0.943 173.557 174.600 -0.167 0.000 0.863 37 S CA 0.560 58.697 58.200 -0.104 0.000 1.354 37 S CB -1.093 62.084 63.200 -0.040 0.000 1.008 37 S HN 0.348 nan 8.310 nan 0.000 0.602 38 Y N 2.173 122.636 120.300 0.271 0.000 2.361 38 Y HA 0.547 5.097 4.550 0.001 0.000 0.332 38 Y C -1.707 174.543 175.900 0.584 0.000 1.101 38 Y CA -2.437 55.886 58.100 0.370 0.000 1.137 38 Y CB 0.809 39.389 38.460 0.199 0.000 1.207 38 Y HN 0.204 nan 8.280 nan 0.000 0.463 39 P HA 0.225 nan 4.420 nan 0.000 0.276 39 P C -1.239 176.328 177.300 0.445 0.000 1.244 39 P CA -0.628 62.884 63.100 0.686 0.000 0.801 39 P CB 1.417 33.482 31.700 0.608 0.000 1.006 40 K N -0.198 120.452 120.400 0.417 0.000 2.509 40 K HA 0.468 4.788 4.320 0.001 0.000 0.266 40 K C -0.650 176.140 176.600 0.316 0.000 0.987 40 K CA -1.224 55.254 56.287 0.318 0.000 0.868 40 K CB 1.801 34.403 32.500 0.171 0.000 1.421 40 K HN 0.156 nan 8.250 nan 0.000 0.444 41 K N 1.333 121.868 120.400 0.224 0.000 2.448 41 K HA -0.050 4.270 4.320 0.001 0.000 0.278 41 K C -1.277 175.312 176.600 -0.020 0.000 1.009 41 K CA -0.094 56.157 56.287 -0.060 0.000 0.995 41 K CB 0.235 32.691 32.500 -0.073 0.000 0.917 41 K HN 0.584 nan 8.250 nan 0.000 0.481 42 Y N 3.937 124.114 120.300 -0.204 0.000 2.342 42 Y HA 0.201 4.752 4.550 0.001 0.000 0.338 42 Y C 0.074 175.911 175.900 -0.106 0.000 0.965 42 Y CA -0.339 57.681 58.100 -0.133 0.000 1.159 42 Y CB 0.918 39.292 38.460 -0.143 0.000 1.157 42 Y HN 0.728 nan 8.280 nan 0.000 0.486 43 N N 3.443 121.700 118.700 -0.737 0.000 2.446 43 N HA -0.098 4.643 4.740 0.001 0.000 0.179 43 N C -0.109 175.061 175.510 -0.568 0.000 1.054 43 N CA 0.561 53.237 53.050 -0.623 0.000 0.905 43 N CB -0.014 38.048 38.487 -0.708 0.000 0.973 43 N HN 0.657 nan 8.380 nan 0.000 0.448 44 N N -0.624 117.508 118.700 -0.947 0.000 2.783 44 N HA -0.199 4.541 4.740 0.001 0.000 0.247 44 N C -0.394 174.963 175.510 -0.253 0.000 1.089 44 N CA 0.197 52.960 53.050 -0.478 0.000 0.690 44 N CB -1.491 36.966 38.487 -0.049 0.000 0.991 44 N HN 0.288 nan 8.380 nan 0.000 0.552 45 Y N 0.163 120.310 120.300 -0.256 0.000 2.256 45 Y HA -0.139 4.412 4.550 0.001 0.000 0.288 45 Y C 2.099 177.886 175.900 -0.189 0.000 1.155 45 Y CA 1.547 59.552 58.100 -0.157 0.000 1.203 45 Y CB -0.324 38.084 38.460 -0.087 0.000 0.980 45 Y HN 0.278 nan 8.280 nan 0.000 0.530 46 E N -0.611 119.511 120.200 -0.130 0.000 2.204 46 E HA 0.006 4.357 4.350 0.001 0.000 0.195 46 E C 1.871 178.179 176.600 -0.487 0.000 0.990 46 E CA 1.018 57.164 56.400 -0.424 0.000 0.821 46 E CB -0.555 28.573 29.700 -0.954 0.000 0.750 46 E HN 0.437 nan 8.360 nan 0.000 0.477 47 G N 0.212 108.787 108.800 -0.376 0.000 2.225 47 G HA2 -0.279 3.681 3.960 0.001 0.000 0.264 47 G HA3 -0.279 3.681 3.960 0.001 0.000 0.264 47 G C -0.302 174.419 174.900 -0.298 0.000 1.060 47 G CA -0.105 44.841 45.100 -0.257 0.000 0.833 47 G HN 0.104 nan 8.290 nan 0.000 0.498 48 F N -0.000 119.747 119.950 -0.337 0.000 2.459 48 F HA 0.400 4.928 4.527 0.001 0.000 0.346 48 F C 1.056 176.503 175.800 -0.588 0.000 1.128 48 F CA -0.869 56.827 58.000 -0.507 0.000 1.268 48 F CB 0.724 39.192 39.000 -0.887 0.000 1.161 48 F HN 0.056 nan 8.300 nan 0.000 0.583 49 D N 2.338 122.641 120.400 -0.161 0.000 2.631 49 D HA 0.187 4.827 4.640 0.001 0.000 0.227 49 D C -0.723 175.580 176.300 0.005 0.000 1.146 49 D CA -0.136 53.819 54.000 -0.074 0.000 1.009 49 D CB -0.582 40.219 40.800 0.002 0.000 1.057 49 D HN 0.038 nan 8.370 nan 0.000 0.509 50 F N 0.388 120.379 119.950 0.069 0.000 2.506 50 F HA 0.099 4.627 4.527 0.001 0.000 0.351 50 F C 2.016 177.856 175.800 0.067 0.000 1.136 50 F CA -0.408 57.598 58.000 0.010 0.000 1.298 50 F CB 0.778 39.697 39.000 -0.135 0.000 1.145 50 F HN 0.084 nan 8.300 nan 0.000 0.593 51 S N 0.324 116.182 115.700 0.263 0.000 2.558 51 S HA 0.122 4.593 4.470 0.001 0.000 0.217 51 S C 0.414 175.110 174.600 0.161 0.000 0.975 51 S CA -0.021 58.277 58.200 0.164 0.000 0.912 51 S CB 0.108 63.374 63.200 0.110 0.000 0.776 51 S HN 0.311 nan 8.310 nan 0.000 0.526 52 V N 2.032 122.071 119.914 0.209 0.000 2.850 52 V HA 0.498 4.619 4.120 0.001 0.000 0.315 52 V C 0.037 176.300 176.094 0.281 0.000 1.064 52 V CA -0.821 61.596 62.300 0.195 0.000 0.979 52 V CB 2.088 33.994 31.823 0.139 0.000 1.039 52 V HN 0.403 nan 8.190 nan 0.000 0.452 53 S N 2.602 118.402 115.700 0.167 0.000 2.601 53 S HA 0.437 4.908 4.470 0.001 0.000 0.271 53 S C 0.095 174.610 174.600 -0.142 0.000 1.305 53 S CA -0.313 57.928 58.200 0.068 0.000 1.022 53 S CB 1.425 64.639 63.200 0.023 0.000 0.940 53 S HN 0.768 nan 8.310 nan 0.000 0.525 54 S N 2.216 117.631 115.700 -0.474 0.000 2.600 54 S HA 0.438 4.909 4.470 0.001 0.000 0.265 54 S C -2.040 172.295 174.600 -0.443 0.000 1.325 54 S CA -1.246 56.361 58.200 -0.989 0.000 1.002 54 S CB -0.294 62.536 63.200 -0.616 0.000 0.921 54 S HN 0.789 nan 8.310 nan 0.000 0.554 55 P HA 0.265 nan 4.420 nan 0.000 0.274 55 P C -1.552 175.360 177.300 -0.648 0.000 1.237 55 P CA -0.184 62.594 63.100 -0.536 0.000 0.793 55 P CB 0.237 31.748 31.700 -0.315 0.000 0.977 56 Y N -0.184 119.847 120.300 -0.449 0.000 2.429 56 Y HA 0.483 5.034 4.550 0.001 0.000 0.342 56 Y C -0.078 175.297 175.900 -0.875 0.000 1.004 56 Y CA -0.491 57.332 58.100 -0.461 0.000 1.075 56 Y CB 1.549 39.965 38.460 -0.072 0.000 1.214 56 Y HN 0.265 nan 8.280 nan 0.000 0.455 57 Y N 0.324 120.424 120.300 -0.332 0.000 2.462 57 Y HA 0.497 5.047 4.550 0.001 0.000 0.346 57 Y C -0.411 175.149 175.900 -0.567 0.000 0.976 57 Y CA -1.449 56.332 58.100 -0.532 0.000 1.044 57 Y CB 2.036 39.938 38.460 -0.931 0.000 1.230 57 Y HN 0.552 nan 8.280 nan 0.000 0.455 58 E N 2.533 122.711 120.200 -0.037 0.000 2.212 58 E HA 0.437 4.788 4.350 0.001 0.000 0.268 58 E C -1.624 175.148 176.600 0.286 0.000 0.902 58 E CA -0.952 55.439 56.400 -0.016 0.000 0.779 58 E CB 2.839 32.487 29.700 -0.086 0.000 1.172 58 E HN 0.684 nan 8.360 nan 0.000 0.409 59 W N 3.607 124.916 121.300 0.015 0.000 2.998 59 W HA 0.370 5.030 4.660 0.001 0.000 0.335 59 W C -3.079 173.288 176.519 -0.253 0.000 1.110 59 W CA -2.499 54.842 57.345 -0.007 0.000 1.230 59 W CB 2.051 31.654 29.460 0.240 0.000 1.405 59 W HN 0.435 nan 8.180 nan 0.000 0.493 60 P HA 0.247 nan 4.420 nan 0.000 0.275 60 P C -0.744 176.144 177.300 -0.687 0.000 1.228 60 P CA 0.080 62.600 63.100 -0.966 0.000 0.786 60 P CB 1.642 32.534 31.700 -1.346 0.000 0.927 61 I N 2.877 123.195 120.570 -0.421 0.000 2.433 61 I HA 0.358 4.529 4.170 0.001 0.000 0.292 61 I C -1.136 174.862 176.117 -0.198 0.000 1.001 61 I CA -1.160 59.948 61.300 -0.319 0.000 1.119 61 I CB 0.814 38.503 38.000 -0.518 0.000 1.289 61 I HN 0.111 nan 8.210 nan 0.000 0.438 62 L N 6.403 127.595 121.223 -0.052 0.000 2.325 62 L HA 0.403 4.743 4.340 0.001 0.000 0.278 62 L C 1.412 178.430 176.870 0.246 0.000 1.023 62 L CA -0.507 54.379 54.840 0.077 0.000 0.811 62 L CB 1.945 44.046 42.059 0.069 0.000 1.249 62 L HN 0.755 nan 8.230 nan 0.000 0.431 63 S N -0.526 115.313 115.700 0.233 0.000 2.419 63 S HA -0.175 4.296 4.470 0.001 0.000 0.233 63 S C 1.771 176.437 174.600 0.110 0.000 1.016 63 S CA 1.087 59.389 58.200 0.170 0.000 0.974 63 S CB -0.367 62.861 63.200 0.046 0.000 0.786 63 S HN 0.809 nan 8.310 nan 0.000 0.492 64 S N 0.802 116.561 115.700 0.098 0.000 2.453 64 S HA 0.327 4.797 4.470 0.001 0.000 0.231 64 S C 1.837 176.487 174.600 0.084 0.000 1.005 64 S CA 0.806 59.049 58.200 0.072 0.000 0.949 64 S CB -0.887 62.350 63.200 0.061 0.000 0.774 64 S HN 1.485 nan 8.310 nan 0.000 0.510 65 G N 0.849 109.722 108.800 0.120 0.000 2.213 65 G HA2 -0.194 3.767 3.960 0.001 0.000 0.236 65 G HA3 -0.194 3.767 3.960 0.001 0.000 0.236 65 G C -0.332 174.624 174.900 0.094 0.000 0.991 65 G CA 0.084 45.253 45.100 0.116 0.000 0.629 65 G HN 0.552 nan 8.290 nan 0.000 0.517 66 D N 0.286 120.738 120.400 0.087 0.000 2.357 66 D HA 0.444 5.085 4.640 0.001 0.000 0.242 66 D C 0.797 177.163 176.300 0.109 0.000 1.153 66 D CA -0.114 53.935 54.000 0.081 0.000 0.918 66 D CB 1.623 42.461 40.800 0.065 0.000 1.181 66 D HN 0.141 nan 8.370 nan 0.000 0.435 67 V N 2.015 122.003 119.914 0.122 0.000 2.498 67 V HA -0.034 4.087 4.120 0.001 0.000 0.279 67 V C 0.060 176.286 176.094 0.219 0.000 1.048 67 V CA -0.594 61.827 62.300 0.203 0.000 0.967 67 V CB 0.366 32.308 31.823 0.199 0.000 0.988 67 V HN 0.372 nan 8.190 nan 0.000 0.473 68 Y N 4.556 124.916 120.300 0.101 0.000 2.712 68 Y HA 0.171 4.721 4.550 0.001 0.000 0.333 68 Y C 1.256 177.213 175.900 0.096 0.000 1.225 68 Y CA 0.712 58.775 58.100 -0.061 0.000 1.499 68 Y CB 1.010 39.158 38.460 -0.522 0.000 1.288 68 Y HN 0.735 nan 8.280 nan 0.000 0.575 69 S N 2.494 117.834 115.700 -0.600 0.000 2.911 69 S HA 0.603 5.074 4.470 0.001 0.000 0.261 69 S C 0.161 174.434 174.600 -0.546 0.000 1.021 69 S CA 0.020 57.982 58.200 -0.397 0.000 1.222 69 S CB -0.157 62.969 63.200 -0.123 0.000 1.171 69 S HN 1.521 nan 8.310 nan 0.000 0.669 70 G N -0.597 107.539 108.800 -1.106 0.000 2.339 70 G HA2 0.499 4.460 3.960 0.001 0.000 0.381 70 G HA3 0.499 4.460 3.960 0.001 0.000 0.381 70 G C 0.173 174.886 174.900 -0.312 0.000 1.400 70 G CA 0.005 44.769 45.100 -0.560 0.000 1.002 70 G HN 1.785 nan 8.290 nan 0.000 0.633 71 G N -0.696 108.104 108.800 -0.001 0.000 2.553 71 G HA2 0.195 4.156 3.960 0.001 0.000 0.242 71 G HA3 0.195 4.156 3.960 0.001 0.000 0.242 71 G C 0.806 175.858 174.900 0.254 0.000 1.277 71 G CA 0.849 46.009 45.100 0.099 0.000 0.910 71 G HN 2.307 nan 8.290 nan 0.000 0.576 72 S N 2.152 117.962 115.700 0.184 0.000 2.596 72 S HA 0.360 4.831 4.470 0.001 0.000 0.298 72 S C 0.029 174.763 174.600 0.223 0.000 1.255 72 S CA 0.265 58.570 58.200 0.174 0.000 1.083 72 S CB 0.774 64.033 63.200 0.099 0.000 0.837 72 S HN 0.628 nan 8.310 nan 0.000 0.499 73 P HA 0.216 nan 4.420 nan 0.000 0.240 73 P C 0.909 178.075 177.300 -0.223 0.000 1.190 73 P CA 0.754 63.654 63.100 -0.333 0.000 0.781 73 P CB -0.475 30.912 31.700 -0.523 0.000 0.931 74 G N 0.500 109.272 108.800 -0.046 0.000 2.693 74 G HA2 -0.106 3.855 3.960 0.001 0.000 0.226 74 G HA3 -0.106 3.855 3.960 0.001 0.000 0.226 74 G C 0.709 175.627 174.900 0.029 0.000 1.354 74 G CA -0.122 44.977 45.100 -0.002 0.000 0.873 74 G HN 0.353 nan 8.290 nan 0.000 0.562 75 A N -0.863 122.001 122.820 0.073 0.000 2.303 75 A HA 0.481 4.802 4.320 0.001 0.000 0.217 75 A C 0.592 178.240 177.584 0.105 0.000 1.205 75 A CA 1.331 53.468 52.037 0.167 0.000 0.875 75 A CB 0.162 19.257 19.000 0.159 0.000 0.910 75 A HN 0.607 nan 8.150 nan 0.000 0.501 76 D N 0.923 121.334 120.400 0.020 0.000 2.210 76 D HA 0.544 5.184 4.640 0.001 0.000 0.249 76 D C -0.034 176.144 176.300 -0.202 0.000 1.062 76 D CA 0.095 54.065 54.000 -0.050 0.000 0.891 76 D CB 0.935 41.750 40.800 0.024 0.000 1.186 76 D HN 0.069 nan 8.370 nan 0.000 0.432 77 R N 0.751 121.094 120.500 -0.262 0.000 2.698 77 R HA 0.527 4.867 4.340 0.001 0.000 0.275 77 R C -1.147 174.925 176.300 -0.380 0.000 1.001 77 R CA -0.948 54.942 56.100 -0.350 0.000 0.896 77 R CB 1.718 31.766 30.300 -0.421 0.000 1.218 77 R HN 0.166 nan 8.270 nan 0.000 0.462 78 V N 2.379 122.124 119.914 -0.281 0.000 2.394 78 V HA 0.363 4.483 4.120 0.001 0.000 0.282 78 V C -0.129 175.852 176.094 -0.188 0.000 1.031 78 V CA -0.748 61.413 62.300 -0.233 0.000 0.881 78 V CB 1.947 33.724 31.823 -0.077 0.000 0.982 78 V HN 0.415 nan 8.190 nan 0.000 0.451 79 V N 6.730 126.431 119.914 -0.355 0.000 2.357 79 V HA 0.557 4.678 4.120 0.001 0.000 0.284 79 V C -0.346 175.579 176.094 -0.282 0.000 1.018 79 V CA -0.464 61.550 62.300 -0.477 0.000 0.841 79 V CB 0.730 32.029 31.823 -0.874 0.000 0.991 79 V HN 0.764 nan 8.190 nan 0.000 0.437 80 F N 3.422 123.300 119.950 -0.119 0.000 2.631 80 F HA 0.898 5.426 4.527 0.001 0.000 0.328 80 F C -0.227 175.653 175.800 0.133 0.000 1.067 80 F CA -1.108 56.871 58.000 -0.035 0.000 0.969 80 F CB 1.375 40.358 39.000 -0.027 0.000 1.332 80 F HN 0.459 nan 8.300 nan 0.000 0.490 81 N N -0.649 118.253 118.700 0.337 0.000 2.879 81 N HA 0.255 4.996 4.740 0.001 0.000 0.329 81 N C 0.356 176.127 175.510 0.434 0.000 1.337 81 N CA -0.482 52.739 53.050 0.285 0.000 0.844 81 N CB 0.031 38.627 38.487 0.182 0.000 1.236 81 N HN 0.607 nan 8.380 nan 0.000 0.601 82 E N -0.284 120.121 120.200 0.342 0.000 2.209 82 E HA -0.104 4.247 4.350 0.001 0.000 0.196 82 E C 0.325 177.141 176.600 0.361 0.000 0.993 82 E CA 1.063 57.694 56.400 0.384 0.000 0.819 82 E CB -0.570 29.294 29.700 0.273 0.000 0.745 82 E HN 0.645 nan 8.360 nan 0.000 0.477 83 N N 0.518 119.336 118.700 0.197 0.000 2.280 83 N HA 0.024 4.765 4.740 0.001 0.000 0.192 83 N C -0.257 175.173 175.510 -0.132 0.000 1.109 83 N CA -0.018 53.072 53.050 0.067 0.000 0.855 83 N CB 0.088 38.601 38.487 0.043 0.000 0.974 83 N HN 0.146 nan 8.380 nan 0.000 0.482 84 N N 1.273 119.843 118.700 -0.216 0.000 2.758 84 N HA -0.202 4.539 4.740 0.001 0.000 0.248 84 N C -1.207 174.162 175.510 -0.234 0.000 1.076 84 N CA 0.084 52.818 53.050 -0.526 0.000 0.696 84 N CB -0.550 37.139 38.487 -1.330 0.000 0.979 84 N HN 0.404 nan 8.380 nan 0.000 0.550 85 Q N 0.988 120.755 119.800 -0.056 0.000 2.241 85 Q HA 0.368 4.709 4.340 0.001 0.000 0.254 85 Q C 0.084 176.083 176.000 -0.002 0.000 0.917 85 Q CA -0.506 55.280 55.803 -0.028 0.000 0.919 85 Q CB 2.131 30.877 28.738 0.013 0.000 1.237 85 Q HN 0.301 nan 8.270 nan 0.000 0.434 86 L N 1.833 123.028 121.223 -0.047 0.000 2.360 86 L HA 0.174 4.514 4.340 0.001 0.000 0.276 86 L C 0.443 177.223 176.870 -0.151 0.000 1.121 86 L CA 0.195 54.984 54.840 -0.086 0.000 0.845 86 L CB 0.787 42.782 42.059 -0.108 0.000 1.143 86 L HN 0.891 nan 8.230 nan 0.000 0.452 87 A N 3.856 126.491 122.820 -0.309 0.000 1.973 87 A HA 0.522 4.843 4.320 0.001 0.000 0.210 87 A C 0.747 177.910 177.584 -0.701 0.000 1.200 87 A CA 0.752 52.446 52.037 -0.573 0.000 0.707 87 A CB 0.142 18.503 19.000 -1.065 0.000 0.862 87 A HN 0.855 nan 8.150 nan 0.000 0.461 88 G N -2.341 106.064 108.800 -0.657 0.000 2.328 88 G HA2 0.448 4.408 3.960 0.001 0.000 0.295 88 G HA3 0.448 4.408 3.960 0.001 0.000 0.295 88 G C -1.823 172.756 174.900 -0.536 0.000 1.413 88 G CA -0.069 44.719 45.100 -0.519 0.000 0.817 88 G HN 0.520 nan 8.290 nan 0.000 0.546 89 V N 1.204 120.835 119.914 -0.472 0.000 2.409 89 V HA 0.722 4.843 4.120 0.001 0.000 0.291 89 V C 0.399 176.275 176.094 -0.364 0.000 1.020 89 V CA -0.499 61.517 62.300 -0.473 0.000 0.848 89 V CB 0.842 32.305 31.823 -0.599 0.000 0.990 89 V HN 0.904 nan 8.190 nan 0.000 0.430 90 I N 1.426 121.758 120.570 -0.397 0.000 3.206 90 I HA 0.964 5.135 4.170 0.001 0.000 0.313 90 I C -0.497 175.544 176.117 -0.126 0.000 1.103 90 I CA -0.605 60.509 61.300 -0.309 0.000 0.985 90 I CB 2.681 40.344 38.000 -0.561 0.000 1.240 90 I HN 0.544 nan 8.210 nan 0.000 0.464 91 T N -1.059 113.556 114.554 0.102 0.000 2.932 91 T HA 0.407 4.758 4.350 0.001 0.000 0.318 91 T C -0.190 174.667 174.700 0.263 0.000 1.265 91 T CA -0.337 61.874 62.100 0.185 0.000 1.036 91 T CB 1.213 70.151 68.868 0.116 0.000 1.209 91 T HN 0.791 nan 8.240 nan 0.000 0.484 92 H N 1.053 120.257 119.070 0.224 0.000 2.529 92 H HA 0.185 4.742 4.556 0.001 0.000 0.277 92 H C 0.890 176.241 175.328 0.038 0.000 0.999 92 H CA 0.437 56.487 56.048 0.003 0.000 1.256 92 H CB 0.353 30.051 29.762 -0.107 0.000 1.402 92 H HN 0.387 nan 8.280 nan 0.000 0.566 93 T N 0.425 115.082 114.554 0.171 0.000 2.867 93 T HA 0.190 4.540 4.350 0.001 0.000 0.297 93 T C 1.261 176.021 174.700 0.101 0.000 0.989 93 T CA 0.918 63.086 62.100 0.114 0.000 1.159 93 T CB 0.409 69.334 68.868 0.094 0.000 0.928 93 T HN 0.697 nan 8.240 nan 0.000 0.538 94 G N 2.079 110.925 108.800 0.078 0.000 2.148 94 G HA2 -0.037 3.924 3.960 0.001 0.000 0.254 94 G HA3 -0.037 3.924 3.960 0.001 0.000 0.254 94 G C 0.118 175.066 174.900 0.081 0.000 0.981 94 G CA -0.052 45.090 45.100 0.070 0.000 0.670 94 G HN 1.172 nan 8.290 nan 0.000 0.528 95 A N -0.118 122.756 122.820 0.090 0.000 2.350 95 A HA 0.889 5.210 4.320 0.001 0.000 0.324 95 A C 0.491 178.108 177.584 0.055 0.000 1.118 95 A CA 0.658 52.750 52.037 0.092 0.000 0.783 95 A CB 1.252 20.330 19.000 0.130 0.000 1.236 95 A HN 1.906 nan 8.150 nan 0.000 0.457 96 S N 2.123 117.847 115.700 0.039 0.000 2.564 96 S HA 0.523 4.993 4.470 0.001 0.000 0.278 96 S C 1.017 175.613 174.600 -0.006 0.000 1.333 96 S CA 0.551 58.759 58.200 0.013 0.000 1.048 96 S CB 0.197 63.404 63.200 0.011 0.000 0.900 96 S HN 2.692 nan 8.310 nan 0.000 0.505 97 G N 3.972 112.754 108.800 -0.030 0.000 2.596 97 G HA2 -0.352 3.609 3.960 0.001 0.000 0.295 97 G HA3 -0.352 3.609 3.960 0.001 0.000 0.295 97 G C 0.186 175.015 174.900 -0.119 0.000 1.240 97 G CA 0.585 45.648 45.100 -0.062 0.000 0.985 97 G HN 0.947 nan 8.290 nan 0.000 0.555 98 N N 1.931 120.552 118.700 -0.131 0.000 2.322 98 N HA 0.185 4.926 4.740 0.001 0.000 0.216 98 N C 0.462 175.922 175.510 -0.084 0.000 1.144 98 N CA -0.160 52.755 53.050 -0.225 0.000 0.830 98 N CB 0.111 38.486 38.487 -0.185 0.000 1.034 98 N HN 0.389 nan 8.380 nan 0.000 0.484 99 N N 0.292 118.981 118.700 -0.018 0.000 2.379 99 N HA 0.291 5.032 4.740 0.001 0.000 0.260 99 N C -0.700 174.788 175.510 -0.036 0.000 1.254 99 N CA 0.396 53.464 53.050 0.029 0.000 0.958 99 N CB 0.646 39.177 38.487 0.073 0.000 1.208 99 N HN -0.068 nan 8.380 nan 0.000 0.532 100 F N -0.794 119.296 119.950 0.233 0.000 2.613 100 F HA 0.462 4.989 4.527 0.001 0.000 0.314 100 F C 0.103 176.102 175.800 0.331 0.000 1.075 100 F CA -0.903 57.226 58.000 0.214 0.000 0.945 100 F CB 1.459 40.601 39.000 0.238 0.000 1.310 100 F HN 0.121 nan 8.300 nan 0.000 0.467 101 V N -1.885 118.337 119.914 0.513 0.000 3.040 101 V HA 0.646 4.767 4.120 0.001 0.000 0.312 101 V C -0.713 175.493 176.094 0.187 0.000 1.115 101 V CA -0.984 61.558 62.300 0.404 0.000 0.998 101 V CB 1.891 33.855 31.823 0.237 0.000 1.042 101 V HN 0.741 nan 8.190 nan 0.000 0.433 102 E N 0.541 120.735 120.200 -0.010 0.000 2.319 102 E HA 0.370 4.721 4.350 0.001 0.000 0.268 102 E C -0.806 175.774 176.600 -0.035 0.000 1.050 102 E CA -0.464 55.812 56.400 -0.208 0.000 0.878 102 E CB 1.675 31.215 29.700 -0.266 0.000 1.066 102 E HN 0.846 nan 8.360 nan 0.000 0.406 103 c N 2.121 120.709 118.600 -0.020 0.000 2.605 103 c HA 0.250 4.820 4.570 0.001 0.000 0.404 103 c C 1.247 175.394 174.090 0.095 0.000 1.284 103 c CA -0.526 55.845 56.329 0.070 0.000 2.199 103 c CB -0.139 42.445 42.510 0.124 0.000 2.647 103 c HN 0.729 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.604 114.554 0.083 0.000 3.816 104 T HA 0.000 4.351 4.350 0.001 0.000 0.228 104 T CA 0.000 62.129 62.100 0.047 0.000 1.349 104 T CB 0.000 68.885 68.868 0.029 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658