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 3hoh_1_D DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THQGASGNNF 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 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 c N 2.069 120.650 118.600 -0.031 0.000 2.295 2 c HA 0.490 5.060 4.570 -0.000 0.000 0.331 2 c C 1.217 175.269 174.090 -0.062 0.000 1.280 2 c CA -0.409 55.904 56.329 -0.026 0.000 1.746 2 c CB 0.557 43.052 42.510 -0.024 0.000 2.328 2 c HN 0.905 nan 8.230 nan 0.000 0.521 3 D N 0.399 120.761 120.400 -0.063 0.000 2.183 3 D HA -0.010 4.630 4.640 -0.000 0.000 0.203 3 D C -0.335 175.649 176.300 -0.526 0.000 0.969 3 D CA 1.664 55.515 54.000 -0.249 0.000 0.842 3 D CB 0.196 40.902 40.800 -0.157 0.000 0.957 3 D HN 0.669 nan 8.370 nan 0.000 0.484 4 Y N -0.656 119.685 120.300 0.067 0.000 2.396 4 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 4 Y C -0.374 175.577 175.900 0.085 0.000 1.034 4 Y CA -0.749 57.402 58.100 0.085 0.000 1.057 4 Y CB 2.209 40.744 38.460 0.125 0.000 1.220 4 Y HN -0.426 nan 8.280 nan 0.000 0.440 5 T N 3.012 117.669 114.554 0.173 0.000 2.809 5 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 5 T C -0.840 173.923 174.700 0.105 0.000 1.015 5 T CA -0.379 61.770 62.100 0.081 0.000 0.954 5 T CB -0.055 68.829 68.868 0.025 0.000 0.950 5 T HN 0.632 nan 8.240 nan 0.000 0.450 6 c N 4.162 122.822 118.600 0.100 0.000 2.225 6 c HA 0.713 5.283 4.570 -0.000 0.000 0.323 6 c C 1.787 175.911 174.090 0.058 0.000 1.164 6 c CA -0.106 56.294 56.329 0.118 0.000 1.565 6 c CB -0.906 41.737 42.510 0.223 0.000 2.124 6 c HN 1.246 nan 8.230 nan 0.000 0.461 7 G N 4.230 113.063 108.800 0.055 0.000 2.698 7 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.337 7 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.337 7 G C 1.297 176.201 174.900 0.006 0.000 1.196 7 G CA 1.118 46.239 45.100 0.037 0.000 0.965 7 G HN 1.203 nan 8.290 nan 0.000 0.550 8 S N 0.779 116.474 115.700 -0.008 0.000 2.556 8 S HA 0.266 4.736 4.470 -0.000 0.000 0.216 8 S C 0.600 175.150 174.600 -0.083 0.000 0.970 8 S CA 0.638 58.818 58.200 -0.033 0.000 0.912 8 S CB 0.149 63.338 63.200 -0.020 0.000 0.790 8 S HN 0.609 nan 8.310 nan 0.000 0.504 9 N N 1.380 120.002 118.700 -0.129 0.000 2.456 9 N HA 0.346 5.086 4.740 -0.000 0.000 0.288 9 N C -1.314 173.936 175.510 -0.433 0.000 1.059 9 N CA -0.423 52.437 53.050 -0.317 0.000 0.946 9 N CB 1.482 39.721 38.487 -0.413 0.000 1.150 9 N HN 0.268 nan 8.380 nan 0.000 0.479 10 c N 3.851 122.177 118.600 -0.458 0.000 2.273 10 c HA 0.579 5.148 4.570 -0.000 0.000 0.328 10 c C -1.157 172.695 174.090 -0.397 0.000 1.275 10 c CA -0.475 55.670 56.329 -0.307 0.000 1.704 10 c CB -1.573 40.847 42.510 -0.149 0.000 2.326 10 c HN 0.564 nan 8.230 nan 0.000 0.517 11 Y N 3.595 123.941 120.300 0.077 0.000 2.425 11 Y HA 0.533 5.083 4.550 -0.000 0.000 0.344 11 Y C 0.668 176.645 175.900 0.128 0.000 0.969 11 Y CA -0.504 57.656 58.100 0.100 0.000 1.052 11 Y CB 1.890 40.420 38.460 0.116 0.000 1.215 11 Y HN 0.759 nan 8.280 nan 0.000 0.451 12 S N -0.234 115.634 115.700 0.279 0.000 2.687 12 S HA 0.319 4.789 4.470 -0.000 0.000 0.283 12 S C 0.812 175.540 174.600 0.213 0.000 1.170 12 S CA -0.432 57.876 58.200 0.180 0.000 1.008 12 S CB 1.537 64.803 63.200 0.110 0.000 1.026 12 S HN 0.599 nan 8.310 nan 0.000 0.541 13 S N 1.443 117.242 115.700 0.165 0.000 2.400 13 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 13 S C 2.045 176.702 174.600 0.095 0.000 1.025 13 S CA 1.587 59.889 58.200 0.170 0.000 0.993 13 S CB -0.671 62.592 63.200 0.104 0.000 0.808 13 S HN 0.757 nan 8.310 nan 0.000 0.478 14 S N 1.820 117.563 115.700 0.072 0.000 2.368 14 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 14 S C 1.519 176.143 174.600 0.041 0.000 1.030 14 S CA 1.111 59.337 58.200 0.044 0.000 0.999 14 S CB -0.465 62.760 63.200 0.041 0.000 0.844 14 S HN 0.467 nan 8.310 nan 0.000 0.459 15 D N 1.338 121.780 120.400 0.070 0.000 2.104 15 D HA -0.073 4.567 4.640 -0.000 0.000 0.194 15 D C 2.097 178.380 176.300 -0.028 0.000 0.994 15 D CA 0.939 54.973 54.000 0.057 0.000 0.830 15 D CB -0.509 40.384 40.800 0.155 0.000 0.959 15 D HN 0.220 nan 8.370 nan 0.000 0.452 16 V N 0.901 120.788 119.914 -0.046 0.000 2.358 16 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 16 V C 2.510 178.549 176.094 -0.091 0.000 1.047 16 V CA 1.556 63.772 62.300 -0.139 0.000 1.035 16 V CB -0.471 31.230 31.823 -0.203 0.000 0.658 16 V HN 0.124 nan 8.190 nan 0.000 0.452 17 S N -0.144 115.528 115.700 -0.047 0.000 2.368 17 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 17 S C 2.085 176.648 174.600 -0.061 0.000 1.030 17 S CA 1.968 60.133 58.200 -0.058 0.000 0.999 17 S CB -0.433 62.746 63.200 -0.034 0.000 0.844 17 S HN 0.676 nan 8.310 nan 0.000 0.459 18 T N 2.308 116.845 114.554 -0.029 0.000 2.777 18 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 18 T C 2.160 176.868 174.700 0.013 0.000 1.040 18 T CA 1.154 63.248 62.100 -0.011 0.000 1.141 18 T CB -0.451 68.427 68.868 0.016 0.000 0.868 18 T HN 0.457 nan 8.240 nan 0.000 0.444 19 A N 1.241 124.083 122.820 0.036 0.000 1.873 19 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 19 A C 2.289 179.935 177.584 0.103 0.000 1.186 19 A CA 1.777 53.916 52.037 0.169 0.000 0.616 19 A CB -0.746 18.314 19.000 0.099 0.000 0.823 19 A HN 0.543 nan 8.150 nan 0.000 0.442 20 Q N -0.481 119.288 119.800 -0.053 0.000 2.050 20 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 20 Q C 2.206 177.953 176.000 -0.422 0.000 0.980 20 Q CA 1.686 57.342 55.803 -0.245 0.000 0.840 20 Q CB -0.361 28.250 28.738 -0.212 0.000 0.898 20 Q HN 0.588 nan 8.270 nan 0.000 0.424 21 A N 0.791 123.452 122.820 -0.266 0.000 1.908 21 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 21 A C 2.273 179.701 177.584 -0.260 0.000 1.181 21 A CA 1.851 53.746 52.037 -0.236 0.000 0.627 21 A CB -0.985 17.929 19.000 -0.145 0.000 0.818 21 A HN 0.576 nan 8.150 nan 0.000 0.445 22 A N -0.660 122.009 122.820 -0.252 0.000 1.898 22 A HA 0.159 4.479 4.320 -0.000 0.000 0.216 22 A C 2.406 179.562 177.584 -0.714 0.000 1.181 22 A CA 1.882 53.745 52.037 -0.290 0.000 0.620 22 A CB -1.311 17.673 19.000 -0.028 0.000 0.819 22 A HN 0.716 nan 8.150 nan 0.000 0.442 23 G N -2.027 106.039 108.800 -1.224 0.000 2.402 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 23 G C 1.554 175.987 174.900 -0.779 0.000 1.162 23 G CA 1.153 45.268 45.100 -1.642 0.000 0.777 23 G HN 0.560 nan 8.290 nan 0.000 0.539 24 Y N 1.412 121.122 120.300 -0.984 0.000 2.242 24 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 24 Y C 2.725 178.414 175.900 -0.351 0.000 1.137 24 Y CA 1.972 59.637 58.100 -0.725 0.000 1.181 24 Y CB 0.017 38.009 38.460 -0.780 0.000 0.989 24 Y HN 0.163 nan 8.280 nan 0.000 0.527 25 K N 0.613 120.843 120.400 -0.283 0.000 2.057 25 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 25 K C 1.896 178.334 176.600 -0.270 0.000 1.049 25 K CA 1.805 57.954 56.287 -0.229 0.000 0.931 25 K CB -0.667 31.735 32.500 -0.162 0.000 0.714 25 K HN 0.469 nan 8.250 nan 0.000 0.440 26 L N -0.324 120.724 121.223 -0.291 0.000 2.093 26 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 26 L C 2.430 179.193 176.870 -0.179 0.000 1.085 26 L CA 1.493 56.213 54.840 -0.200 0.000 0.755 26 L CB -0.555 41.392 42.059 -0.186 0.000 0.904 26 L HN 0.396 nan 8.230 nan 0.000 0.435 27 H N 0.347 119.221 119.070 -0.327 0.000 2.353 27 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 27 H C 2.113 177.204 175.328 -0.394 0.000 1.090 27 H CA 1.959 57.792 56.048 -0.358 0.000 1.327 27 H CB 0.071 29.537 29.762 -0.493 0.000 1.383 27 H HN 0.286 nan 8.280 nan 0.000 0.508 28 E N -0.614 119.166 120.200 -0.699 0.000 2.265 28 E HA -0.149 4.200 4.350 -0.000 0.000 0.196 28 E C 0.632 177.006 176.600 -0.376 0.000 0.996 28 E CA 1.306 57.342 56.400 -0.606 0.000 0.832 28 E CB 0.127 29.547 29.700 -0.466 0.000 0.756 28 E HN 0.583 nan 8.360 nan 0.000 0.491 29 D N -1.472 118.756 120.400 -0.287 0.000 2.398 29 D HA 0.111 4.751 4.640 -0.000 0.000 0.210 29 D C 0.751 176.966 176.300 -0.142 0.000 1.094 29 D CA 0.690 54.583 54.000 -0.178 0.000 0.839 29 D CB 0.960 41.686 40.800 -0.124 0.000 0.963 29 D HN 0.284 nan 8.370 nan 0.000 0.506 30 G N 1.830 110.526 108.800 -0.173 0.000 2.198 30 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 30 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 30 G C 0.024 174.911 174.900 -0.022 0.000 1.025 30 G CA 0.186 45.233 45.100 -0.089 0.000 0.769 30 G HN 0.343 nan 8.290 nan 0.000 0.507 31 E N 0.056 120.246 120.200 -0.017 0.000 2.202 31 E HA 0.660 5.009 4.350 -0.000 0.000 0.272 31 E C 0.327 176.983 176.600 0.092 0.000 0.951 31 E CA -0.084 56.333 56.400 0.029 0.000 0.813 31 E CB 1.549 31.256 29.700 0.012 0.000 1.151 31 E HN 0.409 nan 8.360 nan 0.000 0.398 32 T N -1.957 112.677 114.554 0.132 0.000 2.906 32 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 32 T C -0.427 174.410 174.700 0.228 0.000 1.061 32 T CA -0.901 61.332 62.100 0.222 0.000 1.000 32 T CB 1.320 70.311 68.868 0.205 0.000 1.103 32 T HN 0.306 nan 8.240 nan 0.000 0.486 33 V N -1.850 118.269 119.914 0.342 0.000 2.962 33 V HA 1.009 5.129 4.120 -0.000 0.000 0.313 33 V C 0.412 176.712 176.094 0.344 0.000 1.099 33 V CA -0.025 62.440 62.300 0.275 0.000 0.971 33 V CB 0.692 32.653 31.823 0.231 0.000 1.028 33 V HN 2.173 nan 8.190 nan 0.000 0.430 34 G N 1.578 110.514 108.800 0.225 0.000 2.746 34 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.685 34 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.685 34 G C 0.513 175.524 174.900 0.186 0.000 1.350 34 G CA 0.430 45.695 45.100 0.275 0.000 0.837 34 G HN 1.835 nan 8.290 nan 0.000 0.564 35 S N -0.220 115.578 115.700 0.163 0.000 2.370 35 S HA -0.120 4.350 4.470 -0.000 0.000 0.226 35 S C 1.851 176.472 174.600 0.036 0.000 1.033 35 S CA 1.946 60.201 58.200 0.092 0.000 1.011 35 S CB -0.321 62.935 63.200 0.094 0.000 0.852 35 S HN 0.615 nan 8.310 nan 0.000 0.457 36 N N 1.038 119.738 118.700 -0.001 0.000 2.383 36 N HA 0.105 4.845 4.740 -0.000 0.000 0.192 36 N C -0.449 174.870 175.510 -0.319 0.000 1.141 36 N CA 0.414 53.341 53.050 -0.204 0.000 0.851 36 N CB 0.258 38.561 38.487 -0.307 0.000 0.976 36 N HN 0.220 nan 8.380 nan 0.000 0.465 37 S N 0.984 116.627 115.700 -0.096 0.000 3.477 37 S HA -0.202 4.268 4.470 -0.000 0.000 0.426 37 S C -0.657 174.008 174.600 0.108 0.000 0.874 37 S CA 0.391 58.612 58.200 0.034 0.000 1.341 37 S CB -1.670 61.544 63.200 0.023 0.000 0.917 37 S HN 0.344 nan 8.310 nan 0.000 0.607 38 Y N 1.796 122.346 120.300 0.415 0.000 2.352 38 Y HA 0.532 5.082 4.550 -0.000 0.000 0.326 38 Y C -1.559 174.712 175.900 0.618 0.000 1.166 38 Y CA -2.131 56.265 58.100 0.493 0.000 1.182 38 Y CB 0.814 39.491 38.460 0.361 0.000 1.216 38 Y HN 0.167 nan 8.280 nan 0.000 0.474 39 P HA 0.232 nan 4.420 nan 0.000 0.284 39 P C -1.318 176.244 177.300 0.437 0.000 1.258 39 P CA -0.182 63.302 63.100 0.640 0.000 0.824 39 P CB 1.685 33.688 31.700 0.506 0.000 1.038 40 H N -1.708 117.584 119.070 0.370 0.000 2.949 40 H HA 0.524 5.080 4.556 -0.000 0.000 0.356 40 H C -0.516 174.947 175.328 0.224 0.000 1.212 40 H CA -1.209 54.993 56.048 0.256 0.000 1.136 40 H CB 0.681 30.521 29.762 0.130 0.000 1.869 40 H HN 0.102 nan 8.280 nan 0.000 0.556 41 K N 0.753 121.358 120.400 0.341 0.000 2.484 41 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 41 K C -1.210 175.472 176.600 0.137 0.000 1.013 41 K CA 0.094 56.411 56.287 0.049 0.000 1.029 41 K CB 0.199 32.687 32.500 -0.021 0.000 0.902 41 K HN 0.547 nan 8.250 nan 0.000 0.481 42 Y N 3.713 123.927 120.300 -0.145 0.000 2.369 42 Y HA 0.149 4.699 4.550 -0.000 0.000 0.337 42 Y C 0.418 176.258 175.900 -0.100 0.000 0.961 42 Y CA -0.619 57.423 58.100 -0.097 0.000 1.186 42 Y CB 0.489 38.866 38.460 -0.139 0.000 1.139 42 Y HN 0.570 nan 8.280 nan 0.000 0.494 43 N N 3.878 122.182 118.700 -0.660 0.000 2.515 43 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 43 N C -0.008 175.159 175.510 -0.572 0.000 1.109 43 N CA 0.693 53.375 53.050 -0.614 0.000 0.903 43 N CB -0.233 37.784 38.487 -0.783 0.000 0.969 43 N HN 0.747 nan 8.380 nan 0.000 0.450 44 N N -0.211 117.958 118.700 -0.885 0.000 2.780 44 N HA -0.205 4.535 4.740 -0.000 0.000 0.247 44 N C -0.178 175.190 175.510 -0.237 0.000 1.076 44 N CA 0.138 52.947 53.050 -0.403 0.000 0.688 44 N CB -1.606 36.923 38.487 0.069 0.000 0.957 44 N HN 0.177 nan 8.380 nan 0.000 0.551 45 Y N -0.035 120.117 120.300 -0.247 0.000 2.333 45 Y HA -0.039 4.510 4.550 -0.000 0.000 0.290 45 Y C 1.996 177.800 175.900 -0.161 0.000 1.144 45 Y CA 1.176 59.191 58.100 -0.142 0.000 1.228 45 Y CB -0.045 38.366 38.460 -0.082 0.000 0.985 45 Y HN 0.290 nan 8.280 nan 0.000 0.542 46 E N -0.715 119.428 120.200 -0.095 0.000 2.358 46 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 46 E C 1.750 178.045 176.600 -0.508 0.000 1.010 46 E CA 0.769 56.949 56.400 -0.367 0.000 0.856 46 E CB -0.381 28.863 29.700 -0.760 0.000 0.795 46 E HN 0.370 nan 8.360 nan 0.000 0.504 47 G N 0.689 109.269 108.800 -0.366 0.000 2.272 47 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.280 47 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.280 47 G C -0.344 174.344 174.900 -0.353 0.000 1.067 47 G CA -0.203 44.735 45.100 -0.271 0.000 0.902 47 G HN 0.123 nan 8.290 nan 0.000 0.500 48 F N 0.436 120.171 119.950 -0.359 0.000 2.529 48 F HA 0.294 4.821 4.527 -0.000 0.000 0.365 48 F C 0.968 176.399 175.800 -0.616 0.000 1.102 48 F CA -0.622 57.008 58.000 -0.617 0.000 1.271 48 F CB 0.658 38.915 39.000 -1.238 0.000 1.120 48 F HN 0.011 nan 8.300 nan 0.000 0.579 49 D N 3.852 124.156 120.400 -0.159 0.000 2.845 49 D HA 0.091 4.730 4.640 -0.000 0.000 0.235 49 D C -0.188 176.117 176.300 0.009 0.000 1.158 49 D CA -0.035 53.929 54.000 -0.060 0.000 0.990 49 D CB -0.768 40.034 40.800 0.003 0.000 1.094 49 D HN 0.034 nan 8.370 nan 0.000 0.486 50 F N 0.970 120.958 119.950 0.064 0.000 2.595 50 F HA -0.033 4.494 4.527 -0.000 0.000 0.359 50 F C 2.109 177.946 175.800 0.061 0.000 1.147 50 F CA -0.549 57.451 58.000 0.001 0.000 1.341 50 F CB 0.440 39.357 39.000 -0.138 0.000 1.104 50 F HN 0.050 nan 8.300 nan 0.000 0.603 51 S N -0.101 115.756 115.700 0.262 0.000 2.575 51 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 51 S C 0.110 174.804 174.600 0.156 0.000 0.966 51 S CA 0.129 58.429 58.200 0.167 0.000 0.911 51 S CB -0.860 62.408 63.200 0.112 0.000 0.780 51 S HN 0.411 nan 8.310 nan 0.000 0.514 52 V N 0.059 120.092 119.914 0.197 0.000 2.919 52 V HA 0.846 4.966 4.120 -0.000 0.000 0.316 52 V C 0.072 176.331 176.094 0.275 0.000 1.077 52 V CA -0.808 61.598 62.300 0.178 0.000 0.977 52 V CB 1.437 33.334 31.823 0.123 0.000 1.039 52 V HN 0.341 nan 8.190 nan 0.000 0.441 53 S N 2.292 118.081 115.700 0.149 0.000 2.603 53 S HA 0.539 5.009 4.470 -0.000 0.000 0.268 53 S C 0.414 174.887 174.600 -0.211 0.000 1.317 53 S CA 0.069 58.300 58.200 0.051 0.000 1.012 53 S CB 0.961 64.167 63.200 0.009 0.000 0.926 53 S HN 1.839 nan 8.310 nan 0.000 0.539 54 S N 1.361 116.749 115.700 -0.520 0.000 2.634 54 S HA 0.510 4.980 4.470 -0.000 0.000 0.261 54 S C -2.403 171.937 174.600 -0.434 0.000 1.271 54 S CA -1.129 56.473 58.200 -0.996 0.000 0.985 54 S CB -0.641 62.060 63.200 -0.831 0.000 0.968 54 S HN 0.793 nan 8.310 nan 0.000 0.568 55 P HA 0.254 nan 4.420 nan 0.000 0.271 55 P C -1.354 175.487 177.300 -0.765 0.000 1.218 55 P CA -0.157 62.592 63.100 -0.584 0.000 0.780 55 P CB 0.099 31.543 31.700 -0.426 0.000 0.901 56 Y N 0.643 120.649 120.300 -0.491 0.000 2.457 56 Y HA 0.491 5.041 4.550 -0.000 0.000 0.333 56 Y C 0.137 175.522 175.900 -0.858 0.000 1.119 56 Y CA -0.313 57.491 58.100 -0.493 0.000 1.143 56 Y CB 1.308 39.676 38.460 -0.153 0.000 1.230 56 Y HN 0.290 nan 8.280 nan 0.000 0.469 57 Y N -0.305 119.752 120.300 -0.405 0.000 2.477 57 Y HA 0.418 4.967 4.550 -0.000 0.000 0.347 57 Y C -0.496 174.991 175.900 -0.689 0.000 0.981 57 Y CA -1.491 56.252 58.100 -0.594 0.000 1.033 57 Y CB 1.967 39.843 38.460 -0.973 0.000 1.245 57 Y HN 0.552 nan 8.280 nan 0.000 0.455 58 E N 2.762 122.804 120.200 -0.264 0.000 2.191 58 E HA 0.435 4.785 4.350 -0.000 0.000 0.274 58 E C -1.521 175.096 176.600 0.028 0.000 0.948 58 E CA -0.867 55.382 56.400 -0.252 0.000 0.802 58 E CB 2.782 32.313 29.700 -0.281 0.000 1.137 58 E HN 0.710 nan 8.360 nan 0.000 0.397 59 W N 3.488 124.649 121.300 -0.231 0.000 3.274 59 W HA 0.337 4.997 4.660 -0.000 0.000 0.327 59 W C -3.130 173.154 176.519 -0.392 0.000 1.172 59 W CA -2.385 54.844 57.345 -0.192 0.000 1.217 59 W CB 2.070 31.619 29.460 0.150 0.000 1.376 59 W HN 0.423 nan 8.180 nan 0.000 0.507 60 P HA 0.179 nan 4.420 nan 0.000 0.271 60 P C -0.626 176.187 177.300 -0.813 0.000 1.216 60 P CA 0.349 62.778 63.100 -1.118 0.000 0.776 60 P CB 1.114 31.858 31.700 -1.594 0.000 0.881 61 I N 3.588 123.863 120.570 -0.490 0.000 2.418 61 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 61 I C -1.109 174.874 176.117 -0.225 0.000 1.008 61 I CA -1.052 60.032 61.300 -0.360 0.000 1.104 61 I CB 0.783 38.481 38.000 -0.503 0.000 1.264 61 I HN 0.102 nan 8.210 nan 0.000 0.438 62 L N 6.564 127.736 121.223 -0.084 0.000 2.312 62 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 62 L C 1.501 178.498 176.870 0.212 0.000 1.070 62 L CA -0.440 54.432 54.840 0.053 0.000 0.805 62 L CB 1.762 43.855 42.059 0.057 0.000 1.174 62 L HN 0.748 nan 8.230 nan 0.000 0.434 63 S N -0.683 115.154 115.700 0.228 0.000 2.474 63 S HA -0.148 4.321 4.470 -0.000 0.000 0.235 63 S C 1.716 176.385 174.600 0.115 0.000 0.997 63 S CA 0.828 59.145 58.200 0.194 0.000 0.949 63 S CB -0.285 62.949 63.200 0.057 0.000 0.766 63 S HN 0.809 nan 8.310 nan 0.000 0.517 64 S N 0.681 116.440 115.700 0.098 0.000 2.489 64 S HA 0.367 4.837 4.470 -0.000 0.000 0.228 64 S C 1.774 176.420 174.600 0.077 0.000 0.995 64 S CA 0.657 58.898 58.200 0.069 0.000 0.934 64 S CB -0.729 62.505 63.200 0.056 0.000 0.771 64 S HN 1.403 nan 8.310 nan 0.000 0.522 65 G N 0.748 109.613 108.800 0.108 0.000 2.194 65 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.236 65 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.236 65 G C -0.382 174.565 174.900 0.078 0.000 0.987 65 G CA 0.081 45.241 45.100 0.100 0.000 0.635 65 G HN 0.547 nan 8.290 nan 0.000 0.520 66 D N 0.322 120.765 120.400 0.071 0.000 2.313 66 D HA 0.480 5.120 4.640 -0.000 0.000 0.247 66 D C 0.786 177.135 176.300 0.080 0.000 1.094 66 D CA -0.224 53.814 54.000 0.064 0.000 0.925 66 D CB 1.872 42.703 40.800 0.052 0.000 1.188 66 D HN 0.107 nan 8.370 nan 0.000 0.430 67 V N 2.094 122.065 119.914 0.095 0.000 2.614 67 V HA -0.063 4.057 4.120 -0.000 0.000 0.291 67 V C 0.092 176.278 176.094 0.154 0.000 1.049 67 V CA -0.477 61.918 62.300 0.158 0.000 1.038 67 V CB 0.377 32.308 31.823 0.180 0.000 0.980 67 V HN 0.390 nan 8.190 nan 0.000 0.481 68 Y N 4.373 124.679 120.300 0.011 0.000 2.620 68 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 68 Y C 1.224 177.150 175.900 0.044 0.000 1.186 68 Y CA 0.498 58.508 58.100 -0.151 0.000 1.467 68 Y CB 0.941 38.999 38.460 -0.670 0.000 1.262 68 Y HN 0.705 nan 8.280 nan 0.000 0.550 69 S N 2.300 117.593 115.700 -0.677 0.000 2.937 69 S HA 0.435 4.905 4.470 -0.000 0.000 0.252 69 S C 0.855 175.146 174.600 -0.516 0.000 1.022 69 S CA -0.047 57.913 58.200 -0.400 0.000 1.079 69 S CB 0.161 63.274 63.200 -0.145 0.000 1.035 69 S HN 1.542 nan 8.310 nan 0.000 0.594 70 G N 0.115 108.252 108.800 -1.105 0.000 2.229 70 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.189 70 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.189 70 G C 0.601 175.390 174.900 -0.184 0.000 1.000 70 G CA -0.093 44.743 45.100 -0.441 0.000 0.663 70 G HN 0.968 nan 8.290 nan 0.000 0.493 71 G N 0.440 109.100 108.800 -0.234 0.000 2.624 71 G HA2 0.479 4.439 3.960 -0.000 0.000 0.217 71 G HA3 0.479 4.439 3.960 -0.000 0.000 0.217 71 G C 0.493 175.539 174.900 0.243 0.000 1.506 71 G CA 0.634 45.752 45.100 0.030 0.000 1.072 71 G HN 0.859 nan 8.290 nan 0.000 0.568 72 S N 2.096 117.911 115.700 0.192 0.000 2.516 72 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 72 S C -0.997 173.743 174.600 0.234 0.000 1.286 72 S CA -0.555 57.758 58.200 0.189 0.000 1.066 72 S CB 1.638 64.903 63.200 0.109 0.000 0.884 72 S HN 0.480 nan 8.310 nan 0.000 0.491 73 P HA 0.103 nan 4.420 nan 0.000 0.231 73 P C 0.870 178.064 177.300 -0.177 0.000 1.168 73 P CA 0.730 63.686 63.100 -0.241 0.000 0.779 73 P CB -0.193 31.308 31.700 -0.332 0.000 0.844 74 G N 0.361 109.148 108.800 -0.021 0.000 2.698 74 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.233 74 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.233 74 G C 0.738 175.669 174.900 0.051 0.000 1.352 74 G CA -0.069 45.038 45.100 0.012 0.000 0.879 74 G HN 0.385 nan 8.290 nan 0.000 0.567 75 A N -0.856 122.016 122.820 0.087 0.000 2.252 75 A HA 0.464 4.783 4.320 -0.000 0.000 0.213 75 A C 0.617 178.268 177.584 0.111 0.000 1.188 75 A CA 1.384 53.527 52.037 0.176 0.000 0.863 75 A CB 0.141 19.248 19.000 0.178 0.000 0.893 75 A HN 0.629 nan 8.150 nan 0.000 0.495 76 D N 0.766 121.184 120.400 0.030 0.000 2.175 76 D HA 0.561 5.201 4.640 -0.000 0.000 0.248 76 D C -0.093 176.088 176.300 -0.198 0.000 1.047 76 D CA -0.018 53.963 54.000 -0.031 0.000 0.883 76 D CB 1.035 41.869 40.800 0.057 0.000 1.180 76 D HN 0.054 nan 8.370 nan 0.000 0.438 77 R N 0.293 120.636 120.500 -0.262 0.000 2.698 77 R HA 0.520 4.860 4.340 -0.000 0.000 0.275 77 R C -0.839 175.229 176.300 -0.387 0.000 1.001 77 R CA -0.988 54.887 56.100 -0.376 0.000 0.896 77 R CB 1.744 31.766 30.300 -0.463 0.000 1.218 77 R HN 0.334 nan 8.270 nan 0.000 0.462 78 V N -1.081 118.653 119.914 -0.301 0.000 2.483 78 V HA 0.720 4.839 4.120 -0.000 0.000 0.295 78 V C -0.112 175.838 176.094 -0.241 0.000 1.035 78 V CA -0.798 61.350 62.300 -0.254 0.000 0.896 78 V CB 1.949 33.711 31.823 -0.102 0.000 0.986 78 V HN 0.355 nan 8.190 nan 0.000 0.447 79 V N 6.235 125.921 119.914 -0.380 0.000 2.409 79 V HA 0.684 4.804 4.120 -0.000 0.000 0.291 79 V C -0.289 175.616 176.094 -0.314 0.000 1.020 79 V CA -0.282 61.711 62.300 -0.511 0.000 0.848 79 V CB 0.915 32.217 31.823 -0.869 0.000 0.990 79 V HN 0.983 nan 8.190 nan 0.000 0.430 80 F N 2.948 122.810 119.950 -0.148 0.000 2.620 80 F HA 0.864 5.391 4.527 -0.000 0.000 0.320 80 F C -0.228 175.657 175.800 0.142 0.000 1.069 80 F CA -1.106 56.866 58.000 -0.047 0.000 0.953 80 F CB 1.356 40.347 39.000 -0.015 0.000 1.322 80 F HN 0.483 nan 8.300 nan 0.000 0.479 81 N N -0.526 118.381 118.700 0.346 0.000 2.725 81 N HA 0.216 4.956 4.740 -0.000 0.000 0.312 81 N C 0.164 175.976 175.510 0.504 0.000 1.295 81 N CA -0.547 52.692 53.050 0.314 0.000 0.914 81 N CB 0.448 39.029 38.487 0.158 0.000 1.177 81 N HN 0.893 nan 8.380 nan 0.000 0.601 82 E N -1.031 119.422 120.200 0.421 0.000 2.338 82 E HA -0.020 4.330 4.350 -0.000 0.000 0.197 82 E C 0.130 176.955 176.600 0.375 0.000 1.007 82 E CA 0.571 57.242 56.400 0.452 0.000 0.849 82 E CB -0.256 29.651 29.700 0.345 0.000 0.774 82 E HN 0.574 nan 8.360 nan 0.000 0.506 83 N N 0.789 119.624 118.700 0.224 0.000 2.322 83 N HA -0.029 4.710 4.740 -0.000 0.000 0.194 83 N C -0.185 175.298 175.510 -0.045 0.000 1.126 83 N CA -0.120 52.987 53.050 0.096 0.000 0.845 83 N CB 0.290 38.811 38.487 0.057 0.000 0.976 83 N HN 0.023 nan 8.380 nan 0.000 0.475 84 N N 1.604 120.260 118.700 -0.073 0.000 2.758 84 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 84 N C -1.321 174.068 175.510 -0.200 0.000 1.076 84 N CA 0.775 53.558 53.050 -0.445 0.000 0.696 84 N CB -1.098 36.740 38.487 -1.082 0.000 0.979 84 N HN 0.442 nan 8.380 nan 0.000 0.550 85 Q N 0.042 119.830 119.800 -0.021 0.000 2.274 85 Q HA 0.449 4.789 4.340 -0.000 0.000 0.260 85 Q C -0.237 175.770 176.000 0.013 0.000 0.974 85 Q CA -1.089 54.704 55.803 -0.016 0.000 0.876 85 Q CB 1.785 30.530 28.738 0.012 0.000 1.297 85 Q HN 0.309 nan 8.270 nan 0.000 0.446 86 L N 1.802 123.004 121.223 -0.036 0.000 2.418 86 L HA 0.202 4.542 4.340 -0.000 0.000 0.274 86 L C 0.409 177.188 176.870 -0.152 0.000 1.135 86 L CA 0.684 55.478 54.840 -0.077 0.000 0.870 86 L CB 0.704 42.708 42.059 -0.093 0.000 1.154 86 L HN 0.868 nan 8.230 nan 0.000 0.462 87 A N 3.711 126.340 122.820 -0.319 0.000 1.956 87 A HA 0.654 4.974 4.320 -0.000 0.000 0.212 87 A C 0.927 178.116 177.584 -0.659 0.000 1.188 87 A CA 0.851 52.494 52.037 -0.657 0.000 0.675 87 A CB -0.416 17.822 19.000 -1.270 0.000 0.845 87 A HN 1.008 nan 8.150 nan 0.000 0.455 88 G N -2.534 105.931 108.800 -0.558 0.000 2.316 88 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 88 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 88 G C -1.773 172.861 174.900 -0.444 0.000 1.399 88 G CA -0.050 44.826 45.100 -0.373 0.000 0.833 88 G HN 0.562 nan 8.290 nan 0.000 0.565 89 V N 1.175 120.842 119.914 -0.411 0.000 2.409 89 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 89 V C 0.450 176.345 176.094 -0.331 0.000 1.020 89 V CA -0.525 61.513 62.300 -0.436 0.000 0.848 89 V CB 0.839 32.318 31.823 -0.574 0.000 0.990 89 V HN 0.923 nan 8.190 nan 0.000 0.430 90 I N 1.414 121.769 120.570 -0.358 0.000 3.206 90 I HA 0.981 5.151 4.170 -0.000 0.000 0.313 90 I C -0.424 175.642 176.117 -0.085 0.000 1.103 90 I CA -0.563 60.577 61.300 -0.267 0.000 0.985 90 I CB 2.656 40.380 38.000 -0.461 0.000 1.240 90 I HN 0.565 nan 8.210 nan 0.000 0.464 91 T N -0.968 113.671 114.554 0.141 0.000 2.840 91 T HA 0.380 4.730 4.350 -0.000 0.000 0.317 91 T C -0.113 174.748 174.700 0.268 0.000 1.401 91 T CA -0.380 61.842 62.100 0.204 0.000 1.028 91 T CB 1.281 70.232 68.868 0.139 0.000 1.317 91 T HN 0.736 nan 8.240 nan 0.000 0.495 92 H N 1.347 120.531 119.070 0.190 0.000 2.544 92 H HA 0.250 4.806 4.556 -0.000 0.000 0.269 92 H C 0.626 175.969 175.328 0.025 0.000 0.970 92 H CA 0.423 56.461 56.048 -0.017 0.000 1.219 92 H CB 0.410 30.109 29.762 -0.106 0.000 1.421 92 H HN 0.513 nan 8.280 nan 0.000 0.555 93 Q N 0.257 120.160 119.800 0.173 0.000 2.255 93 Q HA 0.207 4.547 4.340 -0.000 0.000 0.280 93 Q C 0.889 176.949 176.000 0.099 0.000 1.068 93 Q CA 0.710 56.580 55.803 0.112 0.000 0.911 93 Q CB 0.590 29.384 28.738 0.094 0.000 1.157 93 Q HN 0.553 nan 8.270 nan 0.000 0.380 94 G N 1.308 110.152 108.800 0.073 0.000 2.176 94 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 94 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 94 G C 0.031 174.972 174.900 0.069 0.000 0.979 94 G CA -0.048 45.091 45.100 0.065 0.000 0.641 94 G HN 0.857 nan 8.290 nan 0.000 0.530 95 A N -0.277 122.589 122.820 0.078 0.000 2.356 95 A HA 0.947 5.267 4.320 -0.000 0.000 0.323 95 A C 0.448 178.052 177.584 0.034 0.000 1.119 95 A CA 0.683 52.764 52.037 0.072 0.000 0.790 95 A CB 1.388 20.456 19.000 0.113 0.000 1.273 95 A HN 1.800 nan 8.150 nan 0.000 0.452 96 S N 0.414 116.126 115.700 0.019 0.000 2.730 96 S HA 0.767 5.237 4.470 -0.000 0.000 0.284 96 S C 0.967 175.550 174.600 -0.029 0.000 1.153 96 S CA 0.167 58.362 58.200 -0.008 0.000 0.995 96 S CB 0.690 63.887 63.200 -0.005 0.000 1.058 96 S HN 2.663 nan 8.310 nan 0.000 0.552 97 G N 1.810 110.581 108.800 -0.048 0.000 2.614 97 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.303 97 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.303 97 G C 0.189 175.014 174.900 -0.126 0.000 1.270 97 G CA 0.779 45.838 45.100 -0.068 0.000 0.988 97 G HN 1.066 nan 8.290 nan 0.000 0.551 98 N N 1.391 120.022 118.700 -0.115 0.000 2.380 98 N HA 0.208 4.947 4.740 -0.000 0.000 0.255 98 N C 0.340 175.791 175.510 -0.098 0.000 1.158 98 N CA 0.263 53.193 53.050 -0.201 0.000 0.878 98 N CB -0.313 38.109 38.487 -0.110 0.000 1.138 98 N HN 0.596 nan 8.380 nan 0.000 0.509 99 N N -0.693 117.982 118.700 -0.041 0.000 2.424 99 N HA 0.275 5.015 4.740 -0.000 0.000 0.257 99 N C -1.008 174.497 175.510 -0.008 0.000 1.250 99 N CA 0.037 53.109 53.050 0.036 0.000 0.946 99 N CB 0.696 39.223 38.487 0.066 0.000 1.175 99 N HN -0.012 nan 8.380 nan 0.000 0.477 100 F N -0.133 119.972 119.950 0.258 0.000 2.577 100 F HA 0.557 5.084 4.527 -0.000 0.000 0.318 100 F C 0.007 175.996 175.800 0.316 0.000 1.065 100 F CA -0.882 57.269 58.000 0.251 0.000 0.929 100 F CB 1.469 40.651 39.000 0.303 0.000 1.237 100 F HN 0.087 nan 8.300 nan 0.000 0.468 101 V N -2.148 118.067 119.914 0.501 0.000 3.001 101 V HA 0.962 5.082 4.120 -0.000 0.000 0.314 101 V C -0.430 175.829 176.094 0.274 0.000 1.099 101 V CA -1.126 61.416 62.300 0.403 0.000 0.989 101 V CB 0.708 32.671 31.823 0.233 0.000 1.040 101 V HN 0.876 nan 8.190 nan 0.000 0.434 102 E N -0.032 120.269 120.200 0.167 0.000 2.343 102 E HA 0.497 4.847 4.350 -0.000 0.000 0.269 102 E C -0.293 176.322 176.600 0.024 0.000 1.047 102 E CA -0.264 56.097 56.400 -0.066 0.000 0.874 102 E CB 1.043 30.659 29.700 -0.140 0.000 1.033 102 E HN 1.058 nan 8.360 nan 0.000 0.409 103 c N 2.792 121.400 118.600 0.013 0.000 2.347 103 c HA 0.694 5.264 4.570 -0.000 0.000 0.353 103 c C 1.196 175.367 174.090 0.135 0.000 1.273 103 c CA -0.035 56.352 56.329 0.096 0.000 1.861 103 c CB -0.372 42.220 42.510 0.135 0.000 2.420 103 c HN 0.907 nan 8.230 nan 0.000 0.542 104 T N 0.000 114.615 114.554 0.102 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 104 T CA 0.000 62.140 62.100 0.067 0.000 1.349 104 T CB 0.000 68.892 68.868 0.041 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658