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 1i2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDASTAQ 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 0.000 177.563 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 c N 1.026 119.602 118.600 -0.041 0.000 2.388 2 c HA 0.505 5.080 4.570 0.009 0.000 0.362 2 c C 1.167 175.207 174.090 -0.082 0.000 1.266 2 c CA -0.328 55.979 56.329 -0.037 0.000 2.028 2 c CB 0.448 42.942 42.510 -0.026 0.000 2.440 2 c HN 0.858 nan 8.230 nan 0.000 0.547 3 D N -0.098 120.232 120.400 -0.115 0.000 2.249 3 D HA 0.021 4.667 4.640 0.009 0.000 0.205 3 D C -0.434 175.500 176.300 -0.610 0.000 0.962 3 D CA 1.549 55.339 54.000 -0.350 0.000 0.860 3 D CB 0.216 40.794 40.800 -0.369 0.000 0.955 3 D HN 0.655 nan 8.370 nan 0.000 0.505 4 Y N -0.400 119.937 120.300 0.061 0.000 2.386 4 Y HA 0.300 4.853 4.550 0.006 0.000 0.334 4 Y C -0.302 175.652 175.900 0.089 0.000 1.002 4 Y CA -0.792 57.355 58.100 0.078 0.000 1.068 4 Y CB 2.140 40.668 38.460 0.113 0.000 1.203 4 Y HN -0.424 nan 8.280 nan 0.000 0.443 5 T N 2.938 117.598 114.554 0.177 0.000 2.809 5 T HA 0.345 4.700 4.350 0.009 0.000 0.296 5 T C -0.842 173.926 174.700 0.114 0.000 1.015 5 T CA -0.402 61.753 62.100 0.092 0.000 0.954 5 T CB 0.008 68.896 68.868 0.033 0.000 0.950 5 T HN 0.653 nan 8.240 nan 0.000 0.450 6 c N 4.254 122.926 118.600 0.120 0.000 2.184 6 c HA 0.739 5.315 4.570 0.009 0.000 0.328 6 c C 1.691 175.826 174.090 0.075 0.000 1.081 6 c CA -0.118 56.289 56.329 0.130 0.000 1.533 6 c CB -1.105 41.545 42.510 0.235 0.000 1.905 6 c HN 1.272 nan 8.230 nan 0.000 0.439 7 G N 3.934 112.771 108.800 0.062 0.000 2.601 7 G HA2 -0.339 3.626 3.960 0.009 0.000 0.306 7 G HA3 -0.339 3.626 3.960 0.009 0.000 0.306 7 G C 1.143 176.053 174.900 0.016 0.000 1.172 7 G CA 0.934 46.060 45.100 0.044 0.000 0.966 7 G HN 1.221 nan 8.290 nan 0.000 0.542 8 S N 0.594 116.294 115.700 -0.000 0.000 2.523 8 S HA 0.285 4.761 4.470 0.009 0.000 0.217 8 S C 0.566 175.122 174.600 -0.073 0.000 0.996 8 S CA 0.574 58.759 58.200 -0.026 0.000 0.921 8 S CB 0.184 63.373 63.200 -0.018 0.000 0.829 8 S HN 0.625 nan 8.310 nan 0.000 0.495 9 N N 1.757 120.397 118.700 -0.100 0.000 2.488 9 N HA 0.255 5.000 4.740 0.009 0.000 0.274 9 N C -1.091 174.172 175.510 -0.412 0.000 1.111 9 N CA -0.132 52.757 53.050 -0.268 0.000 0.974 9 N CB 1.323 39.651 38.487 -0.265 0.000 1.089 9 N HN 0.318 nan 8.380 nan 0.000 0.465 10 c N 4.362 122.665 118.600 -0.496 0.000 2.303 10 c HA 0.576 5.151 4.570 0.009 0.000 0.326 10 c C -1.107 172.684 174.090 -0.497 0.000 1.285 10 c CA -0.516 55.595 56.329 -0.362 0.000 1.675 10 c CB -1.463 40.939 42.510 -0.179 0.000 2.289 10 c HN 0.572 nan 8.230 nan 0.000 0.512 11 Y N 3.336 123.681 120.300 0.074 0.000 2.462 11 Y HA 0.573 5.129 4.550 0.010 0.000 0.346 11 Y C 0.620 176.590 175.900 0.117 0.000 0.976 11 Y CA -0.509 57.652 58.100 0.103 0.000 1.044 11 Y CB 1.865 40.408 38.460 0.138 0.000 1.230 11 Y HN 0.734 nan 8.280 nan 0.000 0.455 12 S N -0.551 115.311 115.700 0.270 0.000 2.722 12 S HA 0.362 4.837 4.470 0.009 0.000 0.292 12 S C 0.697 175.424 174.600 0.212 0.000 1.135 12 S CA -0.451 57.845 58.200 0.159 0.000 1.003 12 S CB 1.539 64.795 63.200 0.094 0.000 1.067 12 S HN 0.582 nan 8.310 nan 0.000 0.546 13 S N 1.334 117.118 115.700 0.140 0.000 2.400 13 S HA -0.130 4.345 4.470 0.009 0.000 0.232 13 S C 2.190 176.858 174.600 0.114 0.000 1.025 13 S CA 1.518 59.820 58.200 0.171 0.000 0.993 13 S CB -0.753 62.496 63.200 0.082 0.000 0.808 13 S HN 0.920 nan 8.310 nan 0.000 0.478 14 S N 2.008 117.757 115.700 0.081 0.000 2.402 14 S HA -0.124 4.352 4.470 0.009 0.000 0.229 14 S C 1.348 175.984 174.600 0.059 0.000 1.021 14 S CA 1.014 59.246 58.200 0.054 0.000 0.974 14 S CB -0.444 62.782 63.200 0.043 0.000 0.800 14 S HN 0.370 nan 8.310 nan 0.000 0.484 15 D N 2.509 122.966 120.400 0.096 0.000 2.117 15 D HA 0.013 4.659 4.640 0.009 0.000 0.197 15 D C 2.311 178.619 176.300 0.014 0.000 0.987 15 D CA 1.481 55.536 54.000 0.092 0.000 0.829 15 D CB -0.590 40.331 40.800 0.203 0.000 0.961 15 D HN 0.562 nan 8.370 nan 0.000 0.460 16 A N 0.817 123.638 122.820 0.002 0.000 1.873 16 A HA -0.134 4.192 4.320 0.009 0.000 0.215 16 A C 2.478 180.023 177.584 -0.066 0.000 1.186 16 A CA 1.740 53.718 52.037 -0.099 0.000 0.616 16 A CB -0.550 18.367 19.000 -0.137 0.000 0.823 16 A HN 0.144 nan 8.150 nan 0.000 0.442 17 S N -0.368 115.316 115.700 -0.028 0.000 2.382 17 S HA -0.127 4.349 4.470 0.009 0.000 0.228 17 S C 2.003 176.571 174.600 -0.054 0.000 1.027 17 S CA 1.769 59.940 58.200 -0.048 0.000 0.991 17 S CB -0.502 62.681 63.200 -0.028 0.000 0.823 17 S HN 0.705 nan 8.310 nan 0.000 0.469 18 T N 2.261 116.803 114.554 -0.019 0.000 2.737 18 T HA 0.020 4.375 4.350 0.009 0.000 0.265 18 T C 2.200 176.905 174.700 0.008 0.000 1.038 18 T CA 1.175 63.272 62.100 -0.005 0.000 1.144 18 T CB -0.477 68.407 68.868 0.026 0.000 0.866 18 T HN 0.460 nan 8.240 nan 0.000 0.434 19 A N 1.301 124.147 122.820 0.042 0.000 1.902 19 A HA -0.175 4.150 4.320 0.009 0.000 0.217 19 A C 2.286 179.893 177.584 0.039 0.000 1.181 19 A CA 1.915 54.053 52.037 0.168 0.000 0.623 19 A CB -0.797 18.297 19.000 0.156 0.000 0.818 19 A HN 0.570 nan 8.150 nan 0.000 0.443 20 Q N -0.439 119.319 119.800 -0.069 0.000 2.096 20 Q HA -0.163 4.183 4.340 0.009 0.000 0.204 20 Q C 2.172 177.919 176.000 -0.421 0.000 0.982 20 Q CA 1.753 57.408 55.803 -0.246 0.000 0.850 20 Q CB -0.376 28.241 28.738 -0.202 0.000 0.901 20 Q HN 0.590 nan 8.270 nan 0.000 0.422 21 A N 0.766 123.427 122.820 -0.265 0.000 1.908 21 A HA -0.158 4.168 4.320 0.009 0.000 0.218 21 A C 2.265 179.681 177.584 -0.280 0.000 1.181 21 A CA 1.841 53.738 52.037 -0.233 0.000 0.627 21 A CB -0.962 17.956 19.000 -0.136 0.000 0.818 21 A HN 0.586 nan 8.150 nan 0.000 0.445 22 A N -0.594 122.043 122.820 -0.305 0.000 1.873 22 A HA 0.179 4.504 4.320 0.009 0.000 0.215 22 A C 2.452 179.534 177.584 -0.837 0.000 1.186 22 A CA 1.842 53.647 52.037 -0.386 0.000 0.616 22 A CB -1.433 17.484 19.000 -0.139 0.000 0.823 22 A HN 0.738 nan 8.150 nan 0.000 0.442 23 G N -1.855 106.129 108.800 -1.360 0.000 2.418 23 G HA2 -0.282 3.683 3.960 0.009 0.000 0.217 23 G HA3 -0.282 3.683 3.960 0.009 0.000 0.217 23 G C 1.568 176.046 174.900 -0.704 0.000 1.158 23 G CA 1.306 45.511 45.100 -1.492 0.000 0.771 23 G HN 0.534 nan 8.290 nan 0.000 0.545 24 Y N 1.278 120.991 120.300 -0.980 0.000 2.242 24 Y HA -0.036 4.524 4.550 0.016 0.000 0.291 24 Y C 2.756 178.456 175.900 -0.333 0.000 1.137 24 Y CA 1.950 59.612 58.100 -0.731 0.000 1.181 24 Y CB -0.126 37.880 38.460 -0.756 0.000 0.989 24 Y HN 0.209 nan 8.280 nan 0.000 0.527 25 K N -0.393 119.815 120.400 -0.321 0.000 2.057 25 K HA -0.148 4.178 4.320 0.009 0.000 0.207 25 K C 1.876 178.309 176.600 -0.278 0.000 1.049 25 K CA 1.402 57.526 56.287 -0.271 0.000 0.931 25 K CB -0.242 32.145 32.500 -0.187 0.000 0.714 25 K HN 0.263 nan 8.250 nan 0.000 0.440 26 L N 0.821 121.876 121.223 -0.279 0.000 2.083 26 L HA -0.186 4.159 4.340 0.009 0.000 0.209 26 L C 2.513 179.288 176.870 -0.159 0.000 1.083 26 L CA 1.885 56.618 54.840 -0.178 0.000 0.752 26 L CB -1.514 40.459 42.059 -0.143 0.000 0.899 26 L HN 0.447 nan 8.230 nan 0.000 0.433 27 H N 0.706 119.599 119.070 -0.294 0.000 2.319 27 H HA -0.165 4.395 4.556 0.006 0.000 0.299 27 H C 2.109 177.213 175.328 -0.373 0.000 1.092 27 H CA 2.064 57.917 56.048 -0.324 0.000 1.302 27 H CB 0.135 29.670 29.762 -0.378 0.000 1.373 27 H HN 0.357 nan 8.280 nan 0.000 0.497 28 E N -0.423 119.397 120.200 -0.633 0.000 2.153 28 E HA -0.137 4.218 4.350 0.009 0.000 0.194 28 E C 1.124 177.509 176.600 -0.357 0.000 0.988 28 E CA 1.116 57.176 56.400 -0.566 0.000 0.811 28 E CB 0.097 29.509 29.700 -0.479 0.000 0.746 28 E HN 0.639 nan 8.360 nan 0.000 0.466 29 D N -0.638 119.599 120.400 -0.271 0.000 2.349 29 D HA 0.029 4.674 4.640 0.009 0.000 0.215 29 D C 1.031 177.243 176.300 -0.146 0.000 1.016 29 D CA 0.751 54.647 54.000 -0.173 0.000 0.870 29 D CB 0.593 41.319 40.800 -0.125 0.000 0.917 29 D HN 0.269 nan 8.370 nan 0.000 0.524 30 G N 1.591 110.280 108.800 -0.184 0.000 2.198 30 G HA2 -0.288 3.677 3.960 0.009 0.000 0.257 30 G HA3 -0.288 3.677 3.960 0.009 0.000 0.257 30 G C -0.043 174.830 174.900 -0.045 0.000 1.042 30 G CA 0.101 45.129 45.100 -0.121 0.000 0.791 30 G HN 0.350 nan 8.290 nan 0.000 0.502 31 E N -0.215 119.969 120.200 -0.028 0.000 2.221 31 E HA 0.714 5.069 4.350 0.009 0.000 0.268 31 E C 0.296 176.953 176.600 0.096 0.000 0.933 31 E CA -0.182 56.234 56.400 0.027 0.000 0.809 31 E CB 1.695 31.405 29.700 0.017 0.000 1.190 31 E HN 0.412 nan 8.360 nan 0.000 0.406 32 T N -1.947 112.688 114.554 0.135 0.000 2.896 32 T HA 0.667 5.022 4.350 0.009 0.000 0.297 32 T C -0.978 173.865 174.700 0.238 0.000 1.108 32 T CA -0.817 61.418 62.100 0.226 0.000 1.004 32 T CB 1.651 70.635 68.868 0.194 0.000 1.159 32 T HN 0.274 nan 8.240 nan 0.000 0.499 33 V N 0.188 120.313 119.914 0.351 0.000 3.007 33 V HA 0.867 4.992 4.120 0.009 0.000 0.311 33 V C 0.137 176.448 176.094 0.361 0.000 1.120 33 V CA 0.878 63.353 62.300 0.292 0.000 0.980 33 V CB 1.132 33.123 31.823 0.280 0.000 1.033 33 V HN 2.125 nan 8.190 nan 0.000 0.429 34 G N 3.871 112.815 108.800 0.240 0.000 2.712 34 G HA2 -0.129 3.837 3.960 0.009 0.000 0.686 34 G HA3 -0.129 3.837 3.960 0.009 0.000 0.686 34 G C 0.413 175.422 174.900 0.181 0.000 1.321 34 G CA -0.001 45.280 45.100 0.302 0.000 0.813 34 G HN 1.397 nan 8.290 nan 0.000 0.599 35 S N 0.309 116.099 115.700 0.151 0.000 2.447 35 S HA -0.067 4.408 4.470 0.009 0.000 0.233 35 S C 1.798 176.406 174.600 0.013 0.000 1.006 35 S CA 1.366 59.611 58.200 0.075 0.000 0.957 35 S CB -0.142 63.102 63.200 0.074 0.000 0.773 35 S HN 0.618 nan 8.310 nan 0.000 0.507 36 N N 1.084 119.759 118.700 -0.041 0.000 2.268 36 N HA 0.166 4.911 4.740 0.009 0.000 0.204 36 N C -0.431 174.858 175.510 -0.368 0.000 1.124 36 N CA 0.070 52.969 53.050 -0.252 0.000 0.838 36 N CB 0.385 38.649 38.487 -0.372 0.000 0.994 36 N HN 0.027 nan 8.380 nan 0.000 0.489 37 S N 1.030 116.648 115.700 -0.136 0.000 3.527 37 S HA -0.209 4.266 4.470 0.009 0.000 0.409 37 S C -0.650 173.997 174.600 0.079 0.000 0.900 37 S CA 0.336 58.541 58.200 0.008 0.000 1.320 37 S CB -1.676 61.532 63.200 0.014 0.000 0.915 37 S HN 0.329 nan 8.310 nan 0.000 0.575 38 Y N 1.726 122.249 120.300 0.372 0.000 2.310 38 Y HA 0.492 5.047 4.550 0.008 0.000 0.326 38 Y C -1.443 174.836 175.900 0.631 0.000 1.151 38 Y CA -2.147 56.214 58.100 0.435 0.000 1.195 38 Y CB 0.639 39.219 38.460 0.199 0.000 1.210 38 Y HN 0.162 nan 8.280 nan 0.000 0.483 39 P HA 0.147 nan 4.420 nan 0.000 0.277 39 P C -1.049 176.522 177.300 0.453 0.000 1.240 39 P CA 0.066 63.570 63.100 0.673 0.000 0.798 39 P CB 1.493 33.523 31.700 0.551 0.000 0.979 40 H N -0.468 118.841 119.070 0.398 0.000 2.949 40 H HA 0.428 4.989 4.556 0.010 0.000 0.356 40 H C -0.746 174.779 175.328 0.329 0.000 1.212 40 H CA -1.217 55.013 56.048 0.303 0.000 1.136 40 H CB 1.222 31.074 29.762 0.151 0.000 1.869 40 H HN 0.289 nan 8.280 nan 0.000 0.556 41 K N 0.963 121.650 120.400 0.479 0.000 2.489 41 K HA -0.029 4.296 4.320 0.009 0.000 0.278 41 K C -1.402 175.306 176.600 0.181 0.000 1.000 41 K CA -0.050 56.333 56.287 0.160 0.000 1.012 41 K CB 0.227 32.772 32.500 0.075 0.000 0.903 41 K HN 0.502 nan 8.250 nan 0.000 0.485 42 Y N 5.129 125.346 120.300 -0.137 0.000 2.369 42 Y HA 0.223 4.777 4.550 0.007 0.000 0.337 42 Y C 0.347 176.194 175.900 -0.088 0.000 0.961 42 Y CA -0.598 57.443 58.100 -0.097 0.000 1.186 42 Y CB 0.813 39.177 38.460 -0.160 0.000 1.139 42 Y HN 0.710 nan 8.280 nan 0.000 0.494 43 N N 3.763 122.070 118.700 -0.656 0.000 2.457 43 N HA -0.145 4.601 4.740 0.009 0.000 0.180 43 N C 0.014 175.189 175.510 -0.559 0.000 1.050 43 N CA 0.846 53.558 53.050 -0.563 0.000 0.906 43 N CB -0.142 37.927 38.487 -0.698 0.000 0.968 43 N HN 0.769 nan 8.380 nan 0.000 0.445 44 N N 0.020 118.086 118.700 -1.057 0.000 2.746 44 N HA -0.209 4.537 4.740 0.009 0.000 0.250 44 N C -0.051 175.300 175.510 -0.265 0.000 1.055 44 N CA 0.131 52.850 53.050 -0.551 0.000 0.699 44 N CB -1.564 36.960 38.487 0.062 0.000 0.919 44 N HN 0.175 nan 8.380 nan 0.000 0.548 45 Y N -0.023 120.129 120.300 -0.247 0.000 2.274 45 Y HA -0.091 4.465 4.550 0.011 0.000 0.290 45 Y C 2.060 177.856 175.900 -0.173 0.000 1.145 45 Y CA 1.377 59.391 58.100 -0.143 0.000 1.203 45 Y CB -0.253 38.158 38.460 -0.081 0.000 0.984 45 Y HN 0.321 nan 8.280 nan 0.000 0.533 46 E N -0.448 119.690 120.200 -0.103 0.000 2.204 46 E HA -0.010 4.345 4.350 0.009 0.000 0.195 46 E C 1.886 178.198 176.600 -0.480 0.000 0.990 46 E CA 1.066 57.225 56.400 -0.400 0.000 0.821 46 E CB -0.598 28.520 29.700 -0.969 0.000 0.750 46 E HN 0.442 nan 8.360 nan 0.000 0.477 47 G N 0.029 108.617 108.800 -0.353 0.000 2.212 47 G HA2 -0.275 3.690 3.960 0.009 0.000 0.255 47 G HA3 -0.275 3.690 3.960 0.009 0.000 0.255 47 G C -0.275 174.456 174.900 -0.281 0.000 1.062 47 G CA -0.164 44.795 45.100 -0.235 0.000 0.815 47 G HN 0.110 nan 8.290 nan 0.000 0.497 48 F N 0.644 120.420 119.950 -0.291 0.000 2.506 48 F HA 0.283 4.814 4.527 0.007 0.000 0.351 48 F C 1.073 176.497 175.800 -0.628 0.000 1.136 48 F CA -0.758 56.913 58.000 -0.548 0.000 1.298 48 F CB 0.609 39.002 39.000 -1.010 0.000 1.145 48 F HN 0.030 nan 8.300 nan 0.000 0.593 49 D N 3.579 123.848 120.400 -0.218 0.000 2.522 49 D HA 0.106 4.751 4.640 0.009 0.000 0.218 49 D C -0.437 175.799 176.300 -0.107 0.000 1.149 49 D CA 0.029 53.951 54.000 -0.130 0.000 0.981 49 D CB -0.114 40.669 40.800 -0.028 0.000 1.041 49 D HN 0.062 nan 8.370 nan 0.000 0.518 50 F N 0.757 120.734 119.950 0.046 0.000 2.418 50 F HA 0.019 4.551 4.527 0.007 0.000 0.341 50 F C 2.206 178.037 175.800 0.051 0.000 1.120 50 F CA -0.820 57.171 58.000 -0.015 0.000 1.232 50 F CB 0.944 39.849 39.000 -0.158 0.000 1.175 50 F HN 0.090 nan 8.300 nan 0.000 0.569 51 S N 0.133 115.979 115.700 0.244 0.000 2.470 51 S HA 0.082 4.557 4.470 0.009 0.000 0.225 51 S C 0.398 175.094 174.600 0.159 0.000 1.006 51 S CA 0.354 58.649 58.200 0.157 0.000 0.934 51 S CB -0.799 62.464 63.200 0.105 0.000 0.778 51 S HN 0.428 nan 8.310 nan 0.000 0.517 52 V N 1.076 121.108 119.914 0.197 0.000 2.713 52 V HA 0.781 4.906 4.120 0.009 0.000 0.307 52 V C 0.208 176.471 176.094 0.282 0.000 1.052 52 V CA -0.782 61.628 62.300 0.183 0.000 0.967 52 V CB 1.287 33.191 31.823 0.135 0.000 1.019 52 V HN 0.410 nan 8.190 nan 0.000 0.459 53 S N 2.815 118.609 115.700 0.156 0.000 2.603 53 S HA 0.503 4.978 4.470 0.009 0.000 0.268 53 S C 0.435 174.928 174.600 -0.178 0.000 1.317 53 S CA 0.013 58.251 58.200 0.063 0.000 1.012 53 S CB 0.869 64.076 63.200 0.012 0.000 0.926 53 S HN 1.737 nan 8.310 nan 0.000 0.539 54 S N 0.831 116.227 115.700 -0.506 0.000 2.661 54 S HA 0.547 5.023 4.470 0.009 0.000 0.265 54 S C -2.723 171.616 174.600 -0.434 0.000 1.225 54 S CA -1.139 56.447 58.200 -1.022 0.000 0.986 54 S CB -1.068 61.569 63.200 -0.939 0.000 1.008 54 S HN 0.644 nan 8.310 nan 0.000 0.565 55 P HA 0.306 nan 4.420 nan 0.000 0.269 55 P C -1.232 175.625 177.300 -0.739 0.000 1.215 55 P CA -0.048 62.721 63.100 -0.551 0.000 0.780 55 P CB 0.080 31.565 31.700 -0.359 0.000 0.898 56 Y N 0.465 120.471 120.300 -0.489 0.000 2.487 56 Y HA 0.563 5.116 4.550 0.004 0.000 0.337 56 Y C -0.212 175.168 175.900 -0.867 0.000 1.076 56 Y CA -0.266 57.536 58.100 -0.497 0.000 1.115 56 Y CB 1.215 39.577 38.460 -0.163 0.000 1.235 56 Y HN 0.310 nan 8.280 nan 0.000 0.468 57 Y N -0.156 119.920 120.300 -0.374 0.000 2.492 57 Y HA 0.418 4.970 4.550 0.003 0.000 0.346 57 Y C -0.476 174.997 175.900 -0.710 0.000 0.997 57 Y CA -1.528 56.227 58.100 -0.575 0.000 1.025 57 Y CB 2.040 39.938 38.460 -0.936 0.000 1.263 57 Y HN 0.557 nan 8.280 nan 0.000 0.454 58 E N 2.561 122.590 120.200 -0.285 0.000 2.207 58 E HA 0.452 4.808 4.350 0.009 0.000 0.270 58 E C -1.511 175.076 176.600 -0.022 0.000 0.927 58 E CA -0.887 55.334 56.400 -0.298 0.000 0.799 58 E CB 2.885 32.382 29.700 -0.338 0.000 1.172 58 E HN 0.677 nan 8.360 nan 0.000 0.404 59 W N 3.148 124.292 121.300 -0.261 0.000 3.274 59 W HA 0.338 5.005 4.660 0.011 0.000 0.327 59 W C -3.156 173.115 176.519 -0.414 0.000 1.172 59 W CA -2.318 54.900 57.345 -0.212 0.000 1.217 59 W CB 2.034 31.570 29.460 0.128 0.000 1.376 59 W HN 0.416 nan 8.180 nan 0.000 0.507 60 P HA 0.180 nan 4.420 nan 0.000 0.271 60 P C -0.597 176.281 177.300 -0.704 0.000 1.216 60 P CA 0.315 62.783 63.100 -1.053 0.000 0.776 60 P CB 1.143 31.958 31.700 -1.474 0.000 0.881 61 I N 3.418 123.720 120.570 -0.447 0.000 2.406 61 I HA 0.340 4.515 4.170 0.009 0.000 0.290 61 I C -1.193 174.791 176.117 -0.223 0.000 0.999 61 I CA -1.033 60.064 61.300 -0.339 0.000 1.124 61 I CB 0.775 38.447 38.000 -0.547 0.000 1.289 61 I HN 0.110 nan 8.210 nan 0.000 0.441 62 L N 6.534 127.725 121.223 -0.053 0.000 2.309 62 L HA 0.378 4.723 4.340 0.009 0.000 0.282 62 L C 1.411 178.438 176.870 0.261 0.000 1.036 62 L CA -0.502 54.390 54.840 0.087 0.000 0.806 62 L CB 1.880 43.986 42.059 0.077 0.000 1.220 62 L HN 0.738 nan 8.230 nan 0.000 0.429 63 S N -0.801 115.055 115.700 0.260 0.000 2.507 63 S HA -0.144 4.332 4.470 0.009 0.000 0.235 63 S C 1.685 176.346 174.600 0.102 0.000 0.988 63 S CA 0.821 59.127 58.200 0.177 0.000 0.944 63 S CB -0.279 62.947 63.200 0.044 0.000 0.762 63 S HN 0.805 nan 8.310 nan 0.000 0.526 64 S N 0.609 116.369 115.700 0.101 0.000 2.489 64 S HA 0.370 4.845 4.470 0.009 0.000 0.228 64 S C 1.816 176.463 174.600 0.078 0.000 0.995 64 S CA 0.680 58.923 58.200 0.070 0.000 0.934 64 S CB -0.760 62.477 63.200 0.062 0.000 0.771 64 S HN 1.389 nan 8.310 nan 0.000 0.522 65 G N 0.692 109.559 108.800 0.112 0.000 2.213 65 G HA2 -0.213 3.752 3.960 0.009 0.000 0.236 65 G HA3 -0.213 3.752 3.960 0.009 0.000 0.236 65 G C -0.381 174.574 174.900 0.091 0.000 0.991 65 G CA 0.067 45.231 45.100 0.106 0.000 0.629 65 G HN 0.590 nan 8.290 nan 0.000 0.517 66 D N 0.014 120.464 120.400 0.084 0.000 2.344 66 D HA 0.501 5.146 4.640 0.009 0.000 0.244 66 D C 0.637 177.000 176.300 0.104 0.000 1.134 66 D CA -0.173 53.874 54.000 0.079 0.000 0.930 66 D CB 1.621 42.459 40.800 0.062 0.000 1.175 66 D HN 0.178 nan 8.370 nan 0.000 0.437 67 V N 1.974 121.960 119.914 0.120 0.000 2.546 67 V HA 0.027 4.153 4.120 0.009 0.000 0.284 67 V C -0.286 175.929 176.094 0.201 0.000 1.050 67 V CA -0.605 61.815 62.300 0.199 0.000 0.981 67 V CB 0.544 32.492 31.823 0.209 0.000 0.990 67 V HN 0.429 nan 8.190 nan 0.000 0.474 68 Y N 4.400 124.743 120.300 0.072 0.000 2.717 68 Y HA 0.122 4.677 4.550 0.008 0.000 0.330 68 Y C 1.238 177.181 175.900 0.072 0.000 1.217 68 Y CA 0.689 58.723 58.100 -0.111 0.000 1.506 68 Y CB 0.882 38.948 38.460 -0.656 0.000 1.268 68 Y HN 0.723 nan 8.280 nan 0.000 0.561 69 S N 2.961 118.297 115.700 -0.605 0.000 3.009 69 S HA 0.616 5.091 4.470 0.009 0.000 0.254 69 S C 0.239 174.526 174.600 -0.521 0.000 1.004 69 S CA -0.044 57.938 58.200 -0.363 0.000 1.119 69 S CB -0.175 62.949 63.200 -0.127 0.000 1.075 69 S HN 1.554 nan 8.310 nan 0.000 0.618 70 G N -0.393 107.720 108.800 -1.144 0.000 2.371 70 G HA2 0.469 4.434 3.960 0.009 0.000 0.663 70 G HA3 0.469 4.434 3.960 0.009 0.000 0.663 70 G C 0.171 174.881 174.900 -0.317 0.000 1.311 70 G CA -0.127 44.632 45.100 -0.568 0.000 0.985 70 G HN 1.922 nan 8.290 nan 0.000 0.566 71 G N -1.130 107.662 108.800 -0.012 0.000 2.632 71 G HA2 0.263 4.228 3.960 0.009 0.000 0.224 71 G HA3 0.263 4.228 3.960 0.009 0.000 0.224 71 G C 0.632 175.663 174.900 0.219 0.000 1.341 71 G CA 0.872 46.018 45.100 0.076 0.000 0.880 71 G HN 2.330 nan 8.290 nan 0.000 0.566 72 S N 0.926 116.729 115.700 0.172 0.000 2.516 72 S HA 0.470 4.945 4.470 0.009 0.000 0.282 72 S C -0.373 174.358 174.600 0.218 0.000 1.286 72 S CA 0.029 58.332 58.200 0.172 0.000 1.066 72 S CB 0.886 64.148 63.200 0.103 0.000 0.884 72 S HN 0.490 nan 8.310 nan 0.000 0.491 73 P HA 0.236 nan 4.420 nan 0.000 0.231 73 P C 0.863 178.076 177.300 -0.144 0.000 1.168 73 P CA 0.763 63.741 63.100 -0.204 0.000 0.779 73 P CB -0.328 31.202 31.700 -0.282 0.000 0.844 74 G N -0.145 108.652 108.800 -0.005 0.000 2.693 74 G HA2 -0.072 3.893 3.960 0.009 0.000 0.226 74 G HA3 -0.072 3.893 3.960 0.009 0.000 0.226 74 G C 0.695 175.627 174.900 0.054 0.000 1.354 74 G CA -0.268 44.846 45.100 0.023 0.000 0.873 74 G HN 0.303 nan 8.290 nan 0.000 0.562 75 A N -0.770 122.102 122.820 0.087 0.000 2.303 75 A HA 0.460 4.785 4.320 0.009 0.000 0.217 75 A C 0.636 178.283 177.584 0.105 0.000 1.205 75 A CA 1.402 53.537 52.037 0.164 0.000 0.875 75 A CB 0.098 19.200 19.000 0.169 0.000 0.910 75 A HN 0.640 nan 8.150 nan 0.000 0.501 76 D N 0.556 120.968 120.400 0.019 0.000 2.217 76 D HA 0.571 5.216 4.640 0.009 0.000 0.248 76 D C -0.165 175.996 176.300 -0.231 0.000 1.008 76 D CA -0.101 53.863 54.000 -0.060 0.000 0.914 76 D CB 1.054 41.857 40.800 0.004 0.000 1.182 76 D HN 0.057 nan 8.370 nan 0.000 0.451 77 R N 0.181 120.491 120.500 -0.317 0.000 2.698 77 R HA 0.468 4.813 4.340 0.009 0.000 0.275 77 R C -0.824 175.208 176.300 -0.447 0.000 1.001 77 R CA -0.931 54.914 56.100 -0.425 0.000 0.896 77 R CB 1.738 31.730 30.300 -0.512 0.000 1.218 77 R HN 0.339 nan 8.270 nan 0.000 0.462 78 V N -0.960 118.747 119.914 -0.346 0.000 2.532 78 V HA 0.705 4.830 4.120 0.009 0.000 0.295 78 V C 0.023 175.933 176.094 -0.307 0.000 1.041 78 V CA -0.813 61.299 62.300 -0.314 0.000 0.926 78 V CB 1.896 33.634 31.823 -0.142 0.000 0.992 78 V HN 0.362 nan 8.190 nan 0.000 0.457 79 V N 5.898 125.547 119.914 -0.442 0.000 2.409 79 V HA 0.683 4.808 4.120 0.009 0.000 0.291 79 V C -0.309 175.567 176.094 -0.364 0.000 1.020 79 V CA -0.263 61.693 62.300 -0.573 0.000 0.848 79 V CB 0.950 32.201 31.823 -0.953 0.000 0.990 79 V HN 0.976 nan 8.190 nan 0.000 0.430 80 F N 3.001 122.840 119.950 -0.185 0.000 2.620 80 F HA 0.886 5.415 4.527 0.002 0.000 0.320 80 F C -0.332 175.515 175.800 0.078 0.000 1.069 80 F CA -1.179 56.765 58.000 -0.092 0.000 0.953 80 F CB 1.352 40.309 39.000 -0.072 0.000 1.322 80 F HN 0.487 nan 8.300 nan 0.000 0.479 81 N N -0.501 118.401 118.700 0.336 0.000 2.741 81 N HA 0.272 5.017 4.740 0.009 0.000 0.310 81 N C 0.369 176.148 175.510 0.449 0.000 1.295 81 N CA -0.554 52.667 53.050 0.285 0.000 0.893 81 N CB 0.390 38.965 38.487 0.147 0.000 1.247 81 N HN 0.747 nan 8.380 nan 0.000 0.596 82 E N -0.629 119.793 120.200 0.370 0.000 2.209 82 E HA -0.080 4.275 4.350 0.009 0.000 0.196 82 E C 0.279 177.103 176.600 0.373 0.000 0.993 82 E CA 1.329 57.999 56.400 0.451 0.000 0.819 82 E CB -0.457 29.437 29.700 0.322 0.000 0.745 82 E HN 0.679 nan 8.360 nan 0.000 0.477 83 N N 0.155 118.961 118.700 0.178 0.000 2.383 83 N HA 0.029 4.774 4.740 0.009 0.000 0.192 83 N C -0.397 175.007 175.510 -0.177 0.000 1.141 83 N CA 0.257 53.331 53.050 0.040 0.000 0.851 83 N CB -0.102 38.400 38.487 0.026 0.000 0.976 83 N HN 0.211 nan 8.380 nan 0.000 0.465 84 N N 1.154 119.658 118.700 -0.326 0.000 2.758 84 N HA -0.205 4.541 4.740 0.009 0.000 0.248 84 N C -1.202 174.118 175.510 -0.317 0.000 1.076 84 N CA 0.100 52.708 53.050 -0.737 0.000 0.696 84 N CB -0.507 37.148 38.487 -1.385 0.000 0.979 84 N HN 0.404 nan 8.380 nan 0.000 0.550 85 Q N 0.672 120.412 119.800 -0.100 0.000 2.274 85 Q HA 0.434 4.779 4.340 0.009 0.000 0.260 85 Q C -0.430 175.560 176.000 -0.016 0.000 0.974 85 Q CA -0.837 54.933 55.803 -0.055 0.000 0.876 85 Q CB 2.020 30.751 28.738 -0.011 0.000 1.297 85 Q HN 0.267 nan 8.270 nan 0.000 0.446 86 L N 1.770 122.962 121.223 -0.051 0.000 2.313 86 L HA 0.280 4.626 4.340 0.009 0.000 0.282 86 L C 0.306 177.091 176.870 -0.141 0.000 1.092 86 L CA 0.630 55.420 54.840 -0.083 0.000 0.831 86 L CB 0.824 42.828 42.059 -0.092 0.000 1.159 86 L HN 0.858 nan 8.230 nan 0.000 0.442 87 A N 3.660 126.299 122.820 -0.302 0.000 1.924 87 A HA 0.670 4.995 4.320 0.009 0.000 0.211 87 A C 0.905 178.165 177.584 -0.540 0.000 1.198 87 A CA 0.865 52.575 52.037 -0.544 0.000 0.657 87 A CB -0.414 17.883 19.000 -1.171 0.000 0.852 87 A HN 0.967 nan 8.150 nan 0.000 0.454 88 G N -2.552 105.908 108.800 -0.567 0.000 2.322 88 G HA2 0.450 4.415 3.960 0.009 0.000 0.295 88 G HA3 0.450 4.415 3.960 0.009 0.000 0.295 88 G C -1.855 172.733 174.900 -0.520 0.000 1.369 88 G CA -0.015 44.842 45.100 -0.404 0.000 0.821 88 G HN 0.537 nan 8.290 nan 0.000 0.536 89 V N 1.255 120.864 119.914 -0.508 0.000 2.444 89 V HA 0.703 4.828 4.120 0.009 0.000 0.294 89 V C 0.337 176.196 176.094 -0.392 0.000 1.022 89 V CA -0.531 61.442 62.300 -0.545 0.000 0.850 89 V CB 0.901 32.270 31.823 -0.757 0.000 0.992 89 V HN 0.906 nan 8.190 nan 0.000 0.426 90 I N 1.474 121.788 120.570 -0.426 0.000 3.108 90 I HA 0.968 5.143 4.170 0.009 0.000 0.312 90 I C -0.503 175.516 176.117 -0.163 0.000 1.095 90 I CA -0.545 60.552 61.300 -0.339 0.000 1.000 90 I CB 2.682 40.354 38.000 -0.545 0.000 1.229 90 I HN 0.565 nan 8.210 nan 0.000 0.454 91 T N -0.662 113.947 114.554 0.092 0.000 2.889 91 T HA 0.387 4.742 4.350 0.009 0.000 0.315 91 T C 0.012 174.893 174.700 0.302 0.000 1.291 91 T CA -0.387 61.830 62.100 0.195 0.000 1.028 91 T CB 1.303 70.247 68.868 0.127 0.000 1.235 91 T HN 0.736 nan 8.240 nan 0.000 0.491 92 H N 1.463 120.669 119.070 0.226 0.000 2.535 92 H HA 0.176 4.738 4.556 0.010 0.000 0.273 92 H C 0.777 176.132 175.328 0.044 0.000 0.983 92 H CA 0.617 56.669 56.048 0.007 0.000 1.238 92 H CB 0.063 29.761 29.762 -0.107 0.000 1.412 92 H HN 0.484 nan 8.280 nan 0.000 0.562 93 T N 0.413 115.079 114.554 0.186 0.000 2.867 93 T HA 0.248 4.604 4.350 0.009 0.000 0.297 93 T C 1.208 175.974 174.700 0.110 0.000 0.989 93 T CA 0.912 63.085 62.100 0.123 0.000 1.159 93 T CB 0.439 69.368 68.868 0.102 0.000 0.928 93 T HN 0.624 nan 8.240 nan 0.000 0.538 94 G N 1.968 110.819 108.800 0.085 0.000 2.159 94 G HA2 -0.016 3.950 3.960 0.009 0.000 0.256 94 G HA3 -0.016 3.950 3.960 0.009 0.000 0.256 94 G C 0.110 175.062 174.900 0.086 0.000 0.977 94 G CA -0.110 45.035 45.100 0.076 0.000 0.652 94 G HN 1.171 nan 8.290 nan 0.000 0.531 95 A N -0.016 122.863 122.820 0.097 0.000 2.350 95 A HA 0.888 5.213 4.320 0.009 0.000 0.324 95 A C 0.478 178.097 177.584 0.058 0.000 1.118 95 A CA 0.605 52.702 52.037 0.099 0.000 0.783 95 A CB 1.207 20.298 19.000 0.151 0.000 1.236 95 A HN 1.819 nan 8.150 nan 0.000 0.457 96 S N 1.525 117.250 115.700 0.042 0.000 2.564 96 S HA 0.558 5.034 4.470 0.009 0.000 0.278 96 S C 1.038 175.633 174.600 -0.009 0.000 1.333 96 S CA 0.183 58.390 58.200 0.013 0.000 1.048 96 S CB 0.539 63.745 63.200 0.011 0.000 0.900 96 S HN 2.629 nan 8.310 nan 0.000 0.505 97 G N 3.057 111.836 108.800 -0.035 0.000 2.611 97 G HA2 -0.357 3.608 3.960 0.009 0.000 0.301 97 G HA3 -0.357 3.608 3.960 0.009 0.000 0.301 97 G C 0.264 175.082 174.900 -0.137 0.000 1.233 97 G CA 0.495 45.553 45.100 -0.069 0.000 0.993 97 G HN 0.887 nan 8.290 nan 0.000 0.553 98 N N 1.660 120.274 118.700 -0.143 0.000 2.276 98 N HA 0.119 4.864 4.740 0.009 0.000 0.212 98 N C 0.503 175.953 175.510 -0.101 0.000 1.127 98 N CA -0.140 52.753 53.050 -0.261 0.000 0.834 98 N CB -0.024 38.368 38.487 -0.157 0.000 1.014 98 N HN 0.488 nan 8.380 nan 0.000 0.491 99 N N 0.102 118.795 118.700 -0.011 0.000 2.381 99 N HA 0.246 4.991 4.740 0.009 0.000 0.254 99 N C -0.998 174.548 175.510 0.059 0.000 1.264 99 N CA 0.062 53.156 53.050 0.074 0.000 0.942 99 N CB 0.637 39.181 38.487 0.095 0.000 1.190 99 N HN -0.074 nan 8.380 nan 0.000 0.495 100 F N -0.090 120.035 119.950 0.293 0.000 2.579 100 F HA 0.541 5.076 4.527 0.012 0.000 0.324 100 F C 0.068 176.084 175.800 0.361 0.000 1.058 100 F CA -0.827 57.334 58.000 0.268 0.000 0.944 100 F CB 1.499 40.679 39.000 0.300 0.000 1.245 100 F HN 0.073 nan 8.300 nan 0.000 0.477 101 V N -1.763 118.462 119.914 0.519 0.000 3.040 101 V HA 0.615 4.740 4.120 0.009 0.000 0.312 101 V C -0.682 175.512 176.094 0.167 0.000 1.115 101 V CA -1.140 61.406 62.300 0.411 0.000 0.998 101 V CB 1.724 33.691 31.823 0.240 0.000 1.042 101 V HN 0.753 nan 8.190 nan 0.000 0.433 102 E N 0.621 120.796 120.200 -0.043 0.000 2.373 102 E HA 0.361 4.716 4.350 0.009 0.000 0.263 102 E C -0.816 175.752 176.600 -0.054 0.000 1.073 102 E CA -0.455 55.797 56.400 -0.247 0.000 0.894 102 E CB 1.362 30.847 29.700 -0.359 0.000 1.008 102 E HN 0.820 nan 8.360 nan 0.000 0.420 103 c N 2.451 121.028 118.600 -0.038 0.000 2.452 103 c HA 0.240 4.815 4.570 0.009 0.000 0.379 103 c C 1.161 175.310 174.090 0.098 0.000 1.275 103 c CA -0.663 55.705 56.329 0.065 0.000 2.056 103 c CB -0.273 42.307 42.510 0.117 0.000 2.506 103 c HN 0.731 nan 8.230 nan 0.000 0.560 104 T N 0.000 114.602 114.554 0.080 0.000 3.816 104 T HA 0.000 4.355 4.350 0.009 0.000 0.228 104 T CA 0.000 62.131 62.100 0.052 0.000 1.349 104 T CB 0.000 68.887 68.868 0.032 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658