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 1i2g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDTSTAQ AAGYKLHEDG ETVGSNSYPH 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 1.142 119.723 118.600 -0.031 0.000 2.463 2 c HA 0.484 5.070 4.570 0.027 0.000 0.380 2 c C 1.212 175.263 174.090 -0.065 0.000 1.264 2 c CA -0.302 56.012 56.329 -0.024 0.000 2.161 2 c CB 0.380 42.879 42.510 -0.018 0.000 2.515 2 c HN 0.869 nan 8.230 nan 0.000 0.565 3 D N -0.171 120.183 120.400 -0.077 0.000 2.213 3 D HA 0.040 4.696 4.640 0.027 0.000 0.205 3 D C -0.413 175.546 176.300 -0.568 0.000 0.961 3 D CA 1.544 55.362 54.000 -0.303 0.000 0.853 3 D CB 0.233 40.869 40.800 -0.272 0.000 0.967 3 D HN 0.678 nan 8.370 nan 0.000 0.496 4 Y N -0.711 119.625 120.300 0.060 0.000 2.470 4 Y HA 0.311 4.877 4.550 0.028 0.000 0.341 4 Y C -0.364 175.584 175.900 0.080 0.000 1.021 4 Y CA -0.838 57.307 58.100 0.075 0.000 1.025 4 Y CB 2.216 40.742 38.460 0.110 0.000 1.266 4 Y HN -0.433 nan 8.280 nan 0.000 0.448 5 T N 2.478 117.141 114.554 0.181 0.000 2.815 5 T HA 0.369 4.735 4.350 0.027 0.000 0.289 5 T C -1.014 173.746 174.700 0.100 0.000 1.000 5 T CA -0.452 61.699 62.100 0.084 0.000 0.958 5 T CB 0.180 69.063 68.868 0.025 0.000 0.944 5 T HN 0.662 nan 8.240 nan 0.000 0.442 6 c N 4.146 122.803 118.600 0.095 0.000 2.250 6 c HA 0.761 5.347 4.570 0.027 0.000 0.319 6 c C 1.671 175.794 174.090 0.054 0.000 1.124 6 c CA -0.076 56.318 56.329 0.108 0.000 1.527 6 c CB -1.026 41.606 42.510 0.204 0.000 2.001 6 c HN 1.287 nan 8.230 nan 0.000 0.435 7 G N 4.022 112.849 108.800 0.045 0.000 2.601 7 G HA2 -0.299 3.677 3.960 0.027 0.000 0.306 7 G HA3 -0.299 3.677 3.960 0.027 0.000 0.306 7 G C 1.137 176.038 174.900 0.002 0.000 1.172 7 G CA 0.651 45.768 45.100 0.029 0.000 0.966 7 G HN 0.616 nan 8.290 nan 0.000 0.542 8 S N 1.780 117.471 115.700 -0.014 0.000 2.517 8 S HA 0.192 4.678 4.470 0.027 0.000 0.214 8 S C 0.666 175.214 174.600 -0.086 0.000 0.991 8 S CA 0.066 58.244 58.200 -0.037 0.000 0.906 8 S CB 0.064 63.248 63.200 -0.027 0.000 0.789 8 S HN 0.582 nan 8.310 nan 0.000 0.513 9 N N 1.746 120.373 118.700 -0.123 0.000 2.470 9 N HA 0.160 4.916 4.740 0.027 0.000 0.268 9 N C -0.794 174.459 175.510 -0.428 0.000 1.136 9 N CA 0.018 52.886 53.050 -0.303 0.000 0.961 9 N CB 0.972 39.253 38.487 -0.344 0.000 1.067 9 N HN 0.171 nan 8.380 nan 0.000 0.468 10 c N 4.789 123.109 118.600 -0.467 0.000 2.281 10 c HA 0.546 5.132 4.570 0.027 0.000 0.325 10 c C -1.070 172.770 174.090 -0.417 0.000 1.282 10 c CA -0.540 55.595 56.329 -0.323 0.000 1.640 10 c CB -1.602 40.814 42.510 -0.157 0.000 2.288 10 c HN 0.560 nan 8.230 nan 0.000 0.507 11 Y N 3.576 123.922 120.300 0.077 0.000 2.446 11 Y HA 0.568 5.136 4.550 0.030 0.000 0.345 11 Y C 0.676 176.654 175.900 0.131 0.000 0.984 11 Y CA -0.500 57.660 58.100 0.101 0.000 1.058 11 Y CB 1.868 40.399 38.460 0.118 0.000 1.220 11 Y HN 0.746 nan 8.280 nan 0.000 0.455 12 S N -0.464 115.403 115.700 0.280 0.000 2.722 12 S HA 0.361 4.847 4.470 0.027 0.000 0.292 12 S C 0.748 175.480 174.600 0.221 0.000 1.135 12 S CA -0.459 57.849 58.200 0.180 0.000 1.003 12 S CB 1.538 64.801 63.200 0.105 0.000 1.067 12 S HN 0.572 nan 8.310 nan 0.000 0.546 13 S N 1.229 117.027 115.700 0.163 0.000 2.399 13 S HA -0.117 4.369 4.470 0.027 0.000 0.231 13 S C 2.215 176.874 174.600 0.097 0.000 1.022 13 S CA 1.449 59.752 58.200 0.172 0.000 0.983 13 S CB -0.754 62.509 63.200 0.104 0.000 0.803 13 S HN 0.911 nan 8.310 nan 0.000 0.480 14 S N 1.991 117.736 115.700 0.073 0.000 2.382 14 S HA -0.148 4.338 4.470 0.027 0.000 0.228 14 S C 1.384 176.012 174.600 0.047 0.000 1.027 14 S CA 1.131 59.359 58.200 0.046 0.000 0.991 14 S CB -0.483 62.741 63.200 0.041 0.000 0.823 14 S HN 0.349 nan 8.310 nan 0.000 0.469 15 D N 2.244 122.690 120.400 0.078 0.000 2.097 15 D HA -0.084 4.572 4.640 0.027 0.000 0.195 15 D C 2.471 178.761 176.300 -0.017 0.000 0.989 15 D CA 2.177 56.218 54.000 0.068 0.000 0.827 15 D CB -0.855 40.047 40.800 0.170 0.000 0.966 15 D HN 0.744 nan 8.370 nan 0.000 0.456 16 T N -1.471 113.059 114.554 -0.040 0.000 2.821 16 T HA -0.059 4.307 4.350 0.027 0.000 0.267 16 T C 2.187 176.835 174.700 -0.087 0.000 1.046 16 T CA 1.333 63.354 62.100 -0.132 0.000 1.139 16 T CB -0.292 68.448 68.868 -0.214 0.000 0.871 16 T HN -0.109 nan 8.240 nan 0.000 0.454 17 S N 1.340 117.011 115.700 -0.047 0.000 2.368 17 S HA -0.073 4.413 4.470 0.027 0.000 0.224 17 S C 2.346 176.906 174.600 -0.066 0.000 1.029 17 S CA 1.536 59.699 58.200 -0.062 0.000 0.988 17 S CB -0.837 62.340 63.200 -0.038 0.000 0.838 17 S HN 0.660 nan 8.310 nan 0.000 0.462 18 T N 2.357 116.893 114.554 -0.030 0.000 2.746 18 T HA -0.017 4.349 4.350 0.027 0.000 0.267 18 T C 2.140 176.843 174.700 0.005 0.000 1.039 18 T CA 1.230 63.324 62.100 -0.011 0.000 1.142 18 T CB -0.452 68.428 68.868 0.019 0.000 0.866 18 T HN 0.452 nan 8.240 nan 0.000 0.444 19 A N 1.138 123.978 122.820 0.033 0.000 1.873 19 A HA -0.139 4.197 4.320 0.027 0.000 0.215 19 A C 2.280 179.887 177.584 0.039 0.000 1.186 19 A CA 1.778 53.914 52.037 0.164 0.000 0.616 19 A CB -0.759 18.323 19.000 0.137 0.000 0.823 19 A HN 0.546 nan 8.150 nan 0.000 0.442 20 Q N -0.479 119.268 119.800 -0.088 0.000 2.096 20 Q HA -0.158 4.198 4.340 0.027 0.000 0.204 20 Q C 2.175 177.897 176.000 -0.463 0.000 0.982 20 Q CA 1.681 57.309 55.803 -0.292 0.000 0.850 20 Q CB -0.353 28.237 28.738 -0.246 0.000 0.901 20 Q HN 0.599 nan 8.270 nan 0.000 0.422 21 A N 0.615 123.264 122.820 -0.285 0.000 1.933 21 A HA -0.136 4.200 4.320 0.027 0.000 0.218 21 A C 2.227 179.648 177.584 -0.272 0.000 1.175 21 A CA 1.733 53.628 52.037 -0.237 0.000 0.628 21 A CB -0.862 18.055 19.000 -0.139 0.000 0.814 21 A HN 0.566 nan 8.150 nan 0.000 0.444 22 A N -0.624 122.017 122.820 -0.298 0.000 1.872 22 A HA 0.205 4.541 4.320 0.027 0.000 0.214 22 A C 2.411 179.530 177.584 -0.776 0.000 1.187 22 A CA 1.752 53.581 52.037 -0.347 0.000 0.614 22 A CB -1.321 17.622 19.000 -0.096 0.000 0.826 22 A HN 0.692 nan 8.150 nan 0.000 0.442 23 G N -1.878 106.104 108.800 -1.363 0.000 2.402 23 G HA2 -0.244 3.732 3.960 0.027 0.000 0.216 23 G HA3 -0.244 3.732 3.960 0.027 0.000 0.216 23 G C 1.557 176.034 174.900 -0.705 0.000 1.162 23 G CA 1.229 45.352 45.100 -1.629 0.000 0.777 23 G HN 0.538 nan 8.290 nan 0.000 0.539 24 Y N 1.340 121.057 120.300 -0.972 0.000 2.242 24 Y HA -0.040 4.513 4.550 0.005 0.000 0.291 24 Y C 2.739 178.450 175.900 -0.315 0.000 1.137 24 Y CA 2.025 59.695 58.100 -0.716 0.000 1.181 24 Y CB -0.110 37.873 38.460 -0.795 0.000 0.989 24 Y HN 0.184 nan 8.280 nan 0.000 0.527 25 K N 0.104 120.311 120.400 -0.322 0.000 2.057 25 K HA -0.173 4.163 4.320 0.027 0.000 0.207 25 K C 2.010 178.444 176.600 -0.275 0.000 1.049 25 K CA 1.731 57.855 56.287 -0.273 0.000 0.931 25 K CB -0.372 32.019 32.500 -0.181 0.000 0.714 25 K HN 0.421 nan 8.250 nan 0.000 0.440 26 L N 0.057 121.119 121.223 -0.268 0.000 2.093 26 L HA -0.193 4.163 4.340 0.027 0.000 0.208 26 L C 2.671 179.452 176.870 -0.148 0.000 1.085 26 L CA 1.539 56.277 54.840 -0.169 0.000 0.755 26 L CB -0.621 41.358 42.059 -0.133 0.000 0.904 26 L HN 0.406 nan 8.230 nan 0.000 0.435 27 H N 0.254 119.159 119.070 -0.277 0.000 2.353 27 H HA -0.171 4.397 4.556 0.021 0.000 0.300 27 H C 2.141 177.260 175.328 -0.349 0.000 1.090 27 H CA 1.720 57.586 56.048 -0.302 0.000 1.327 27 H CB 0.164 29.716 29.762 -0.350 0.000 1.383 27 H HN 0.157 nan 8.280 nan 0.000 0.508 28 E N 0.257 120.081 120.200 -0.627 0.000 2.106 28 E HA -0.119 4.247 4.350 0.027 0.000 0.192 28 E C 1.419 177.803 176.600 -0.360 0.000 0.984 28 E CA 1.101 57.157 56.400 -0.574 0.000 0.806 28 E CB -0.141 29.256 29.700 -0.504 0.000 0.750 28 E HN 0.651 nan 8.360 nan 0.000 0.458 29 D N -0.359 119.881 120.400 -0.267 0.000 2.349 29 D HA 0.041 4.697 4.640 0.027 0.000 0.224 29 D C 0.840 177.053 176.300 -0.145 0.000 1.029 29 D CA 0.808 54.706 54.000 -0.170 0.000 0.879 29 D CB 0.134 40.859 40.800 -0.124 0.000 0.906 29 D HN 0.260 nan 8.370 nan 0.000 0.528 30 G N 0.320 109.008 108.800 -0.186 0.000 2.272 30 G HA2 -0.165 3.811 3.960 0.027 0.000 0.280 30 G HA3 -0.165 3.811 3.960 0.027 0.000 0.280 30 G C 0.226 175.098 174.900 -0.047 0.000 1.067 30 G CA 0.669 45.694 45.100 -0.124 0.000 0.902 30 G HN 0.665 nan 8.290 nan 0.000 0.500 31 E N -1.076 119.107 120.200 -0.028 0.000 2.299 31 E HA 0.951 5.317 4.350 0.027 0.000 0.265 31 E C 0.131 176.786 176.600 0.092 0.000 0.911 31 E CA -0.011 56.404 56.400 0.026 0.000 0.789 31 E CB 1.847 31.555 29.700 0.013 0.000 1.246 31 E HN 1.669 nan 8.360 nan 0.000 0.427 32 T N -2.619 112.014 114.554 0.131 0.000 2.896 32 T HA 0.765 5.131 4.350 0.027 0.000 0.297 32 T C -0.120 174.718 174.700 0.231 0.000 1.108 32 T CA -0.083 62.150 62.100 0.222 0.000 1.004 32 T CB 0.798 69.788 68.868 0.203 0.000 1.159 32 T HN 1.581 nan 8.240 nan 0.000 0.499 33 V N -1.931 118.189 119.914 0.343 0.000 2.962 33 V HA 1.007 5.143 4.120 0.027 0.000 0.313 33 V C 0.402 176.698 176.094 0.337 0.000 1.099 33 V CA -0.052 62.417 62.300 0.282 0.000 0.971 33 V CB 0.681 32.660 31.823 0.261 0.000 1.028 33 V HN 2.187 nan 8.190 nan 0.000 0.430 34 G N 2.467 111.397 108.800 0.216 0.000 2.730 34 G HA2 0.014 3.990 3.960 0.027 0.000 0.686 34 G HA3 0.014 3.990 3.960 0.027 0.000 0.686 34 G C 0.583 175.590 174.900 0.178 0.000 1.343 34 G CA 0.412 45.668 45.100 0.260 0.000 0.826 34 G HN 2.381 nan 8.290 nan 0.000 0.582 35 S N -0.671 115.120 115.700 0.152 0.000 2.423 35 S HA -0.070 4.416 4.470 0.027 0.000 0.231 35 S C 1.419 176.043 174.600 0.041 0.000 1.014 35 S CA 1.639 59.891 58.200 0.087 0.000 0.965 35 S CB -0.180 63.068 63.200 0.081 0.000 0.785 35 S HN 0.713 nan 8.310 nan 0.000 0.495 36 N N 1.074 119.787 118.700 0.021 0.000 2.322 36 N HA 0.166 4.922 4.740 0.027 0.000 0.194 36 N C -0.805 174.517 175.510 -0.312 0.000 1.126 36 N CA 0.263 53.217 53.050 -0.160 0.000 0.845 36 N CB 0.166 38.540 38.487 -0.189 0.000 0.976 36 N HN 0.224 nan 8.380 nan 0.000 0.475 37 S N 1.059 116.701 115.700 -0.097 0.000 3.477 37 S HA -0.204 4.282 4.470 0.027 0.000 0.426 37 S C -0.829 173.823 174.600 0.087 0.000 0.874 37 S CA 0.477 58.693 58.200 0.026 0.000 1.341 37 S CB -1.403 61.815 63.200 0.030 0.000 0.917 37 S HN 0.351 nan 8.310 nan 0.000 0.607 38 Y N 1.802 122.336 120.300 0.390 0.000 2.334 38 Y HA 0.529 5.093 4.550 0.024 0.000 0.328 38 Y C -1.532 174.739 175.900 0.619 0.000 1.130 38 Y CA -2.179 56.184 58.100 0.439 0.000 1.163 38 Y CB 0.857 39.454 38.460 0.228 0.000 1.207 38 Y HN 0.168 nan 8.280 nan 0.000 0.471 39 P HA 0.198 nan 4.420 nan 0.000 0.282 39 P C -1.136 176.429 177.300 0.443 0.000 1.259 39 P CA -0.057 63.440 63.100 0.662 0.000 0.826 39 P CB 1.730 33.769 31.700 0.565 0.000 1.064 40 H N -0.948 118.360 119.070 0.397 0.000 2.977 40 H HA 0.435 5.006 4.556 0.025 0.000 0.350 40 H C -0.775 174.742 175.328 0.315 0.000 1.238 40 H CA -1.195 55.035 56.048 0.302 0.000 1.124 40 H CB 1.200 31.052 29.762 0.148 0.000 1.866 40 H HN 0.276 nan 8.280 nan 0.000 0.550 41 K N 0.987 121.661 120.400 0.457 0.000 2.489 41 K HA -0.024 4.312 4.320 0.027 0.000 0.278 41 K C -1.386 175.320 176.600 0.177 0.000 1.000 41 K CA -0.005 56.353 56.287 0.117 0.000 1.012 41 K CB 0.240 32.746 32.500 0.010 0.000 0.903 41 K HN 0.493 nan 8.250 nan 0.000 0.485 42 Y N 3.916 124.143 120.300 -0.122 0.000 2.334 42 Y HA 0.207 4.771 4.550 0.023 0.000 0.336 42 Y C 0.050 175.891 175.900 -0.099 0.000 0.960 42 Y CA -0.348 57.701 58.100 -0.084 0.000 1.164 42 Y CB 0.963 39.345 38.460 -0.129 0.000 1.155 42 Y HN 0.729 nan 8.280 nan 0.000 0.478 43 N N 3.486 121.728 118.700 -0.763 0.000 2.463 43 N HA -0.090 4.666 4.740 0.027 0.000 0.181 43 N C -0.145 174.965 175.510 -0.668 0.000 1.078 43 N CA 0.443 53.075 53.050 -0.696 0.000 0.902 43 N CB -0.021 37.905 38.487 -0.934 0.000 0.970 43 N HN 0.656 nan 8.380 nan 0.000 0.451 44 N N -0.407 117.670 118.700 -1.039 0.000 2.756 44 N HA -0.215 4.541 4.740 0.027 0.000 0.248 44 N C -0.387 174.930 175.510 -0.322 0.000 1.062 44 N CA 0.204 52.950 53.050 -0.507 0.000 0.696 44 N CB -1.489 36.955 38.487 -0.071 0.000 0.946 44 N HN 0.289 nan 8.380 nan 0.000 0.548 45 Y N 0.030 120.160 120.300 -0.284 0.000 2.274 45 Y HA -0.099 4.469 4.550 0.030 0.000 0.290 45 Y C 2.059 177.834 175.900 -0.208 0.000 1.145 45 Y CA 1.440 59.435 58.100 -0.177 0.000 1.203 45 Y CB -0.176 38.220 38.460 -0.107 0.000 0.984 45 Y HN 0.312 nan 8.280 nan 0.000 0.533 46 E N -0.710 119.389 120.200 -0.169 0.000 2.268 46 E HA 0.041 4.407 4.350 0.027 0.000 0.195 46 E C 1.798 178.088 176.600 -0.516 0.000 0.995 46 E CA 0.949 57.086 56.400 -0.438 0.000 0.836 46 E CB -0.460 28.658 29.700 -0.969 0.000 0.763 46 E HN 0.416 nan 8.360 nan 0.000 0.491 47 G N 0.233 108.778 108.800 -0.426 0.000 2.212 47 G HA2 -0.272 3.704 3.960 0.027 0.000 0.255 47 G HA3 -0.272 3.704 3.960 0.027 0.000 0.255 47 G C -0.269 174.431 174.900 -0.334 0.000 1.062 47 G CA -0.211 44.710 45.100 -0.297 0.000 0.815 47 G HN 0.097 nan 8.290 nan 0.000 0.497 48 F N 0.685 120.415 119.950 -0.368 0.000 2.506 48 F HA 0.276 4.818 4.527 0.025 0.000 0.351 48 F C 1.054 176.480 175.800 -0.624 0.000 1.136 48 F CA -0.845 56.813 58.000 -0.569 0.000 1.298 48 F CB 0.564 38.968 39.000 -0.992 0.000 1.145 48 F HN 0.065 nan 8.300 nan 0.000 0.593 49 D N 3.330 123.628 120.400 -0.169 0.000 2.631 49 D HA 0.077 4.733 4.640 0.027 0.000 0.227 49 D C -0.411 175.891 176.300 0.004 0.000 1.146 49 D CA 0.015 53.966 54.000 -0.082 0.000 1.009 49 D CB -0.418 40.383 40.800 0.001 0.000 1.057 49 D HN 0.029 nan 8.370 nan 0.000 0.509 50 F N 1.316 121.279 119.950 0.022 0.000 2.495 50 F HA 0.009 4.554 4.527 0.030 0.000 0.365 50 F C 2.161 177.988 175.800 0.044 0.000 1.090 50 F CA -1.044 56.939 58.000 -0.029 0.000 1.235 50 F CB 0.853 39.736 39.000 -0.195 0.000 1.119 50 F HN 0.052 nan 8.300 nan 0.000 0.562 51 S N 1.069 116.913 115.700 0.239 0.000 2.436 51 S HA 0.058 4.544 4.470 0.027 0.000 0.228 51 S C 0.585 175.277 174.600 0.153 0.000 1.014 51 S CA 0.387 58.680 58.200 0.155 0.000 0.950 51 S CB -0.758 62.504 63.200 0.104 0.000 0.784 51 S HN 0.403 nan 8.310 nan 0.000 0.504 52 V N 1.089 121.108 119.914 0.175 0.000 2.997 52 V HA 0.743 4.879 4.120 0.027 0.000 0.311 52 V C 0.361 176.610 176.094 0.259 0.000 1.066 52 V CA -0.742 61.657 62.300 0.165 0.000 1.039 52 V CB 1.149 33.040 31.823 0.114 0.000 1.081 52 V HN 0.439 nan 8.190 nan 0.000 0.467 53 S N 2.110 117.897 115.700 0.145 0.000 2.614 53 S HA 0.528 5.014 4.470 0.027 0.000 0.265 53 S C 0.354 174.833 174.600 -0.201 0.000 1.303 53 S CA 0.049 58.279 58.200 0.050 0.000 1.000 53 S CB 0.970 64.172 63.200 0.004 0.000 0.935 53 S HN 1.851 nan 8.310 nan 0.000 0.551 54 S N 0.887 116.300 115.700 -0.478 0.000 2.707 54 S HA 0.621 5.107 4.470 0.027 0.000 0.276 54 S C -2.533 171.815 174.600 -0.420 0.000 1.179 54 S CA -1.239 56.387 58.200 -0.957 0.000 0.992 54 S CB -0.256 62.421 63.200 -0.871 0.000 1.030 54 S HN 0.798 nan 8.310 nan 0.000 0.554 55 P HA 0.269 nan 4.420 nan 0.000 0.272 55 P C -1.405 175.440 177.300 -0.757 0.000 1.223 55 P CA -0.180 62.574 63.100 -0.577 0.000 0.784 55 P CB 0.098 31.560 31.700 -0.398 0.000 0.923 56 Y N 0.180 120.193 120.300 -0.478 0.000 2.487 56 Y HA 0.497 5.068 4.550 0.035 0.000 0.337 56 Y C 0.055 175.456 175.900 -0.831 0.000 1.076 56 Y CA -0.305 57.516 58.100 -0.465 0.000 1.115 56 Y CB 1.381 39.760 38.460 -0.136 0.000 1.235 56 Y HN 0.276 nan 8.280 nan 0.000 0.468 57 Y N -0.164 119.923 120.300 -0.356 0.000 2.442 57 Y HA 0.393 4.957 4.550 0.023 0.000 0.344 57 Y C -0.499 175.019 175.900 -0.637 0.000 0.976 57 Y CA -1.535 56.238 58.100 -0.545 0.000 1.040 57 Y CB 1.938 39.840 38.460 -0.930 0.000 1.228 57 Y HN 0.554 nan 8.280 nan 0.000 0.451 58 E N 2.812 122.886 120.200 -0.210 0.000 2.204 58 E HA 0.401 4.767 4.350 0.027 0.000 0.276 58 E C -1.428 175.185 176.600 0.020 0.000 0.974 58 E CA -0.840 55.427 56.400 -0.223 0.000 0.815 58 E CB 2.585 32.138 29.700 -0.244 0.000 1.119 58 E HN 0.686 nan 8.360 nan 0.000 0.393 59 W N 3.715 124.881 121.300 -0.222 0.000 3.259 59 W HA 0.332 5.014 4.660 0.038 0.000 0.331 59 W C -3.116 173.181 176.519 -0.369 0.000 1.144 59 W CA -2.457 54.781 57.345 -0.178 0.000 1.227 59 W CB 2.047 31.609 29.460 0.170 0.000 1.371 59 W HN 0.422 nan 8.180 nan 0.000 0.491 60 P HA 0.161 nan 4.420 nan 0.000 0.268 60 P C -0.581 176.279 177.300 -0.733 0.000 1.204 60 P CA 0.395 62.855 63.100 -1.066 0.000 0.768 60 P CB 1.072 31.865 31.700 -1.512 0.000 0.842 61 I N 3.791 124.098 120.570 -0.438 0.000 2.389 61 I HA 0.316 4.502 4.170 0.027 0.000 0.288 61 I C -1.061 174.938 176.117 -0.197 0.000 0.999 61 I CA -1.032 60.076 61.300 -0.320 0.000 1.129 61 I CB 0.749 38.454 38.000 -0.490 0.000 1.288 61 I HN 0.108 nan 8.210 nan 0.000 0.444 62 L N 6.545 127.737 121.223 -0.051 0.000 2.325 62 L HA 0.357 4.713 4.340 0.027 0.000 0.279 62 L C 1.510 178.528 176.870 0.247 0.000 1.054 62 L CA -0.422 54.466 54.840 0.081 0.000 0.804 62 L CB 1.828 43.932 42.059 0.074 0.000 1.200 62 L HN 0.748 nan 8.230 nan 0.000 0.436 63 S N -0.488 115.362 115.700 0.250 0.000 2.419 63 S HA -0.169 4.317 4.470 0.027 0.000 0.233 63 S C 1.761 176.428 174.600 0.113 0.000 1.016 63 S CA 0.993 59.304 58.200 0.185 0.000 0.974 63 S CB -0.351 62.874 63.200 0.041 0.000 0.786 63 S HN 0.810 nan 8.310 nan 0.000 0.492 64 S N 0.686 116.446 115.700 0.100 0.000 2.481 64 S HA 0.336 4.822 4.470 0.027 0.000 0.231 64 S C 1.796 176.445 174.600 0.082 0.000 0.996 64 S CA 0.763 59.005 58.200 0.071 0.000 0.942 64 S CB -0.837 62.398 63.200 0.059 0.000 0.768 64 S HN 1.469 nan 8.310 nan 0.000 0.520 65 G N 0.705 109.577 108.800 0.119 0.000 2.213 65 G HA2 -0.197 3.779 3.960 0.027 0.000 0.236 65 G HA3 -0.197 3.779 3.960 0.027 0.000 0.236 65 G C -0.401 174.553 174.900 0.091 0.000 0.991 65 G CA 0.061 45.228 45.100 0.112 0.000 0.629 65 G HN 0.557 nan 8.290 nan 0.000 0.517 66 D N 0.491 120.941 120.400 0.083 0.000 2.341 66 D HA 0.471 5.127 4.640 0.027 0.000 0.245 66 D C 0.763 177.122 176.300 0.098 0.000 1.106 66 D CA -0.172 53.874 54.000 0.077 0.000 0.905 66 D CB 1.744 42.582 40.800 0.062 0.000 1.202 66 D HN 0.155 nan 8.370 nan 0.000 0.426 67 V N 2.574 122.556 119.914 0.113 0.000 2.530 67 V HA -0.040 4.096 4.120 0.027 0.000 0.282 67 V C 0.063 176.269 176.094 0.187 0.000 1.048 67 V CA -0.572 61.838 62.300 0.184 0.000 0.997 67 V CB 0.320 32.260 31.823 0.194 0.000 0.987 67 V HN 0.395 nan 8.190 nan 0.000 0.477 68 Y N 4.573 124.905 120.300 0.053 0.000 2.717 68 Y HA 0.151 4.716 4.550 0.024 0.000 0.330 68 Y C 1.222 177.167 175.900 0.074 0.000 1.217 68 Y CA 0.673 58.709 58.100 -0.107 0.000 1.506 68 Y CB 0.918 39.016 38.460 -0.604 0.000 1.268 68 Y HN 0.721 nan 8.280 nan 0.000 0.561 69 S N 2.302 117.642 115.700 -0.601 0.000 3.031 69 S HA 0.487 4.973 4.470 0.027 0.000 0.253 69 S C 0.716 175.002 174.600 -0.524 0.000 0.996 69 S CA 0.006 57.994 58.200 -0.353 0.000 1.098 69 S CB 0.230 63.356 63.200 -0.122 0.000 1.042 69 S HN 1.409 nan 8.310 nan 0.000 0.593 70 G N 0.540 108.620 108.800 -1.200 0.000 2.905 70 G HA2 0.035 4.011 3.960 0.027 0.000 0.196 70 G HA3 0.035 4.011 3.960 0.027 0.000 0.196 70 G C 0.753 175.530 174.900 -0.205 0.000 1.044 70 G CA 0.109 44.883 45.100 -0.544 0.000 0.778 70 G HN 0.909 nan 8.290 nan 0.000 0.474 71 G N 0.661 109.363 108.800 -0.164 0.000 2.711 71 G HA2 0.371 4.347 3.960 0.027 0.000 0.186 71 G HA3 0.371 4.347 3.960 0.027 0.000 0.186 71 G C 0.726 175.779 174.900 0.255 0.000 1.635 71 G CA 1.083 46.222 45.100 0.066 0.000 1.065 71 G HN 1.272 nan 8.290 nan 0.000 0.545 72 S N 1.536 117.351 115.700 0.192 0.000 2.515 72 S HA 0.207 4.693 4.470 0.027 0.000 0.285 72 S C -0.537 174.194 174.600 0.220 0.000 1.265 72 S CA -0.694 57.613 58.200 0.179 0.000 1.079 72 S CB 0.999 64.262 63.200 0.105 0.000 0.877 72 S HN 0.361 nan 8.310 nan 0.000 0.493 73 P HA 0.177 nan 4.420 nan 0.000 0.229 73 P C 0.987 178.184 177.300 -0.173 0.000 1.160 73 P CA 0.894 63.846 63.100 -0.246 0.000 0.777 73 P CB -0.542 30.939 31.700 -0.364 0.000 0.814 74 G N 0.361 109.148 108.800 -0.022 0.000 2.642 74 G HA2 -0.124 3.852 3.960 0.027 0.000 0.231 74 G HA3 -0.124 3.852 3.960 0.027 0.000 0.231 74 G C 0.785 175.711 174.900 0.044 0.000 1.338 74 G CA -0.018 45.089 45.100 0.010 0.000 0.883 74 G HN 0.378 nan 8.290 nan 0.000 0.570 75 A N -0.966 121.898 122.820 0.073 0.000 2.197 75 A HA 0.455 4.791 4.320 0.027 0.000 0.210 75 A C 0.672 178.310 177.584 0.089 0.000 1.180 75 A CA 1.515 53.638 52.037 0.142 0.000 0.846 75 A CB 0.118 19.203 19.000 0.141 0.000 0.884 75 A HN 0.638 nan 8.150 nan 0.000 0.487 76 D N 0.709 121.124 120.400 0.026 0.000 2.193 76 D HA 0.560 5.216 4.640 0.027 0.000 0.249 76 D C -0.094 176.098 176.300 -0.180 0.000 1.034 76 D CA -0.006 53.977 54.000 -0.028 0.000 0.902 76 D CB 0.996 41.827 40.800 0.052 0.000 1.182 76 D HN 0.059 nan 8.370 nan 0.000 0.436 77 R N 0.315 120.672 120.500 -0.239 0.000 2.698 77 R HA 0.509 4.865 4.340 0.027 0.000 0.275 77 R C -0.826 175.255 176.300 -0.366 0.000 1.001 77 R CA -0.980 54.912 56.100 -0.346 0.000 0.896 77 R CB 1.759 31.813 30.300 -0.411 0.000 1.218 77 R HN 0.337 nan 8.270 nan 0.000 0.462 78 V N -1.038 118.710 119.914 -0.276 0.000 2.547 78 V HA 0.708 4.844 4.120 0.027 0.000 0.299 78 V C -0.096 175.866 176.094 -0.220 0.000 1.040 78 V CA -0.778 61.376 62.300 -0.244 0.000 0.913 78 V CB 1.951 33.714 31.823 -0.101 0.000 0.992 78 V HN 0.354 nan 8.190 nan 0.000 0.449 79 V N 6.202 125.904 119.914 -0.353 0.000 2.409 79 V HA 0.658 4.794 4.120 0.027 0.000 0.291 79 V C -0.270 175.661 176.094 -0.272 0.000 1.020 79 V CA -0.270 61.754 62.300 -0.459 0.000 0.848 79 V CB 0.868 32.221 31.823 -0.783 0.000 0.990 79 V HN 0.971 nan 8.190 nan 0.000 0.430 80 F N 3.104 122.974 119.950 -0.133 0.000 2.611 80 F HA 0.878 5.412 4.527 0.011 0.000 0.324 80 F C -0.203 175.655 175.800 0.097 0.000 1.061 80 F CA -1.084 56.879 58.000 -0.061 0.000 0.954 80 F CB 1.352 40.318 39.000 -0.055 0.000 1.301 80 F HN 0.484 nan 8.300 nan 0.000 0.482 81 N N -0.234 118.648 118.700 0.302 0.000 2.725 81 N HA 0.256 5.012 4.740 0.027 0.000 0.312 81 N C 0.363 176.104 175.510 0.386 0.000 1.295 81 N CA -0.513 52.682 53.050 0.241 0.000 0.914 81 N CB 0.380 38.935 38.487 0.113 0.000 1.177 81 N HN 0.751 nan 8.380 nan 0.000 0.601 82 E N -0.780 119.601 120.200 0.302 0.000 2.265 82 E HA -0.036 4.330 4.350 0.027 0.000 0.196 82 E C 0.126 176.912 176.600 0.310 0.000 0.996 82 E CA 1.205 57.828 56.400 0.372 0.000 0.832 82 E CB -0.460 29.399 29.700 0.265 0.000 0.756 82 E HN 0.696 nan 8.360 nan 0.000 0.491 83 N N 0.230 119.026 118.700 0.160 0.000 2.276 83 N HA 0.082 4.838 4.740 0.027 0.000 0.212 83 N C -0.466 174.988 175.510 -0.093 0.000 1.127 83 N CA 0.186 53.272 53.050 0.060 0.000 0.834 83 N CB 0.005 38.513 38.487 0.035 0.000 1.014 83 N HN 0.160 nan 8.380 nan 0.000 0.491 84 N N 1.007 119.576 118.700 -0.218 0.000 2.754 84 N HA -0.216 4.540 4.740 0.027 0.000 0.248 84 N C -1.178 174.167 175.510 -0.276 0.000 1.093 84 N CA 0.207 52.897 53.050 -0.599 0.000 0.699 84 N CB -0.484 37.390 38.487 -1.022 0.000 1.016 84 N HN 0.450 nan 8.380 nan 0.000 0.552 85 Q N 0.723 120.469 119.800 -0.091 0.000 2.245 85 Q HA 0.419 4.775 4.340 0.027 0.000 0.256 85 Q C -0.308 175.680 176.000 -0.021 0.000 0.942 85 Q CA -0.795 54.976 55.803 -0.053 0.000 0.896 85 Q CB 2.061 30.791 28.738 -0.012 0.000 1.272 85 Q HN 0.273 nan 8.270 nan 0.000 0.442 86 L N 1.763 122.951 121.223 -0.058 0.000 2.361 86 L HA 0.248 4.604 4.340 0.027 0.000 0.278 86 L C 0.401 177.178 176.870 -0.156 0.000 1.113 86 L CA 0.583 55.368 54.840 -0.091 0.000 0.849 86 L CB 0.701 42.698 42.059 -0.103 0.000 1.155 86 L HN 0.857 nan 8.230 nan 0.000 0.452 87 A N 3.753 126.390 122.820 -0.305 0.000 1.943 87 A HA 0.636 4.972 4.320 0.027 0.000 0.213 87 A C 0.949 178.114 177.584 -0.699 0.000 1.181 87 A CA 0.896 52.570 52.037 -0.604 0.000 0.653 87 A CB -0.426 17.922 19.000 -1.087 0.000 0.833 87 A HN 0.953 nan 8.150 nan 0.000 0.451 88 G N -2.641 105.792 108.800 -0.611 0.000 2.322 88 G HA2 0.452 4.428 3.960 0.027 0.000 0.295 88 G HA3 0.452 4.428 3.960 0.027 0.000 0.295 88 G C -1.853 172.776 174.900 -0.450 0.000 1.369 88 G CA -0.009 44.844 45.100 -0.412 0.000 0.821 88 G HN 0.545 nan 8.290 nan 0.000 0.536 89 V N 1.272 120.945 119.914 -0.402 0.000 2.483 89 V HA 0.695 4.831 4.120 0.027 0.000 0.297 89 V C 0.311 176.208 176.094 -0.329 0.000 1.027 89 V CA -0.549 61.492 62.300 -0.431 0.000 0.855 89 V CB 0.907 32.386 31.823 -0.574 0.000 0.995 89 V HN 0.925 nan 8.190 nan 0.000 0.424 90 I N 1.360 121.719 120.570 -0.352 0.000 3.108 90 I HA 0.974 5.160 4.170 0.027 0.000 0.312 90 I C -0.482 175.590 176.117 -0.075 0.000 1.095 90 I CA -0.574 60.566 61.300 -0.268 0.000 1.000 90 I CB 2.674 40.409 38.000 -0.442 0.000 1.229 90 I HN 0.567 nan 8.210 nan 0.000 0.454 91 T N -0.731 113.907 114.554 0.140 0.000 2.889 91 T HA 0.377 4.743 4.350 0.027 0.000 0.315 91 T C -0.024 174.800 174.700 0.207 0.000 1.291 91 T CA -0.388 61.822 62.100 0.183 0.000 1.028 91 T CB 1.281 70.219 68.868 0.117 0.000 1.235 91 T HN 0.734 nan 8.240 nan 0.000 0.491 92 H N 1.493 120.642 119.070 0.131 0.000 2.535 92 H HA 0.186 4.758 4.556 0.027 0.000 0.273 92 H C 0.783 176.117 175.328 0.009 0.000 0.983 92 H CA 0.582 56.595 56.048 -0.059 0.000 1.238 92 H CB 0.086 29.751 29.762 -0.162 0.000 1.412 92 H HN 0.477 nan 8.280 nan 0.000 0.562 93 T N 0.330 114.975 114.554 0.153 0.000 2.867 93 T HA 0.252 4.618 4.350 0.027 0.000 0.297 93 T C 1.219 175.974 174.700 0.093 0.000 0.989 93 T CA 0.888 63.049 62.100 0.102 0.000 1.159 93 T CB 0.493 69.411 68.868 0.084 0.000 0.928 93 T HN 0.617 nan 8.240 nan 0.000 0.538 94 G N 1.981 110.824 108.800 0.071 0.000 2.159 94 G HA2 -0.035 3.941 3.960 0.027 0.000 0.256 94 G HA3 -0.035 3.941 3.960 0.027 0.000 0.256 94 G C 0.133 175.079 174.900 0.076 0.000 0.977 94 G CA -0.060 45.080 45.100 0.065 0.000 0.652 94 G HN 1.165 nan 8.290 nan 0.000 0.531 95 A N -0.482 122.391 122.820 0.087 0.000 2.355 95 A HA 0.879 5.215 4.320 0.027 0.000 0.324 95 A C 0.364 177.979 177.584 0.052 0.000 1.117 95 A CA 0.658 52.750 52.037 0.091 0.000 0.785 95 A CB 1.546 20.631 19.000 0.142 0.000 1.254 95 A HN 1.473 nan 8.150 nan 0.000 0.453 96 S N 0.851 116.575 115.700 0.039 0.000 2.565 96 S HA 0.501 4.987 4.470 0.027 0.000 0.276 96 S C 1.260 175.852 174.600 -0.014 0.000 1.326 96 S CA 0.890 59.096 58.200 0.010 0.000 1.045 96 S CB -0.089 63.117 63.200 0.010 0.000 0.918 96 S HN 2.529 nan 8.310 nan 0.000 0.505 97 G N 4.511 113.286 108.800 -0.042 0.000 2.651 97 G HA2 -0.360 3.616 3.960 0.027 0.000 0.315 97 G HA3 -0.360 3.616 3.960 0.027 0.000 0.315 97 G C 0.560 175.369 174.900 -0.152 0.000 1.258 97 G CA 0.609 45.663 45.100 -0.077 0.000 1.002 97 G HN 0.776 nan 8.290 nan 0.000 0.551 98 N N 1.849 120.463 118.700 -0.143 0.000 2.251 98 N HA 0.041 4.797 4.740 0.027 0.000 0.217 98 N C 0.250 175.718 175.510 -0.071 0.000 1.124 98 N CA -0.168 52.736 53.050 -0.244 0.000 0.843 98 N CB -0.280 38.123 38.487 -0.139 0.000 1.024 98 N HN 0.439 nan 8.380 nan 0.000 0.501 99 N N 0.143 118.847 118.700 0.008 0.000 2.354 99 N HA 0.146 4.902 4.740 0.027 0.000 0.246 99 N C -0.725 174.844 175.510 0.099 0.000 1.285 99 N CA 0.539 53.653 53.050 0.107 0.000 0.925 99 N CB 0.513 39.062 38.487 0.104 0.000 1.174 99 N HN -0.036 nan 8.380 nan 0.000 0.478 100 F N -0.694 119.425 119.950 0.282 0.000 2.593 100 F HA 0.500 5.044 4.527 0.029 0.000 0.320 100 F C 0.209 176.237 175.800 0.380 0.000 1.060 100 F CA -0.864 57.298 58.000 0.271 0.000 0.940 100 F CB 1.567 40.757 39.000 0.317 0.000 1.268 100 F HN 0.106 nan 8.300 nan 0.000 0.475 101 V N -1.672 118.559 119.914 0.529 0.000 2.962 101 V HA 0.591 4.727 4.120 0.027 0.000 0.313 101 V C -0.709 175.472 176.094 0.145 0.000 1.099 101 V CA -1.129 61.414 62.300 0.405 0.000 0.971 101 V CB 1.735 33.698 31.823 0.233 0.000 1.028 101 V HN 0.747 nan 8.190 nan 0.000 0.430 102 E N 0.826 120.980 120.200 -0.076 0.000 2.366 102 E HA 0.327 4.693 4.350 0.027 0.000 0.266 102 E C -0.669 175.890 176.600 -0.068 0.000 1.051 102 E CA -0.416 55.823 56.400 -0.268 0.000 0.884 102 E CB 1.353 30.836 29.700 -0.361 0.000 1.006 102 E HN 0.831 nan 8.360 nan 0.000 0.417 103 c N 2.452 121.022 118.600 -0.050 0.000 2.539 103 c HA 0.225 4.811 4.570 0.027 0.000 0.392 103 c C 1.215 175.350 174.090 0.076 0.000 1.269 103 c CA -0.578 55.781 56.329 0.049 0.000 2.250 103 c CB -0.114 42.455 42.510 0.097 0.000 2.584 103 c HN 0.744 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.600 114.554 0.076 0.000 3.816 104 T HA 0.000 4.366 4.350 0.027 0.000 0.228 104 T CA 0.000 62.130 62.100 0.051 0.000 1.349 104 T CB 0.000 68.885 68.868 0.027 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658