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 1low_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPA 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 0.000 177.565 177.584 -0.031 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 c N 1.155 119.733 118.600 -0.035 0.000 2.452 2 c HA 0.475 5.048 4.570 0.005 0.000 0.379 2 c C 1.179 175.229 174.090 -0.068 0.000 1.275 2 c CA -0.286 56.025 56.329 -0.030 0.000 2.056 2 c CB 0.283 42.780 42.510 -0.022 0.000 2.506 2 c HN 0.849 nan 8.230 nan 0.000 0.560 3 D N 0.006 120.352 120.400 -0.089 0.000 2.249 3 D HA 0.022 4.665 4.640 0.005 0.000 0.205 3 D C -0.417 175.561 176.300 -0.537 0.000 0.962 3 D CA 1.552 55.368 54.000 -0.307 0.000 0.860 3 D CB 0.220 40.828 40.800 -0.319 0.000 0.955 3 D HN 0.655 nan 8.370 nan 0.000 0.505 4 Y N -0.489 119.850 120.300 0.066 0.000 2.396 4 Y HA 0.293 4.844 4.550 0.003 0.000 0.332 4 Y C -0.349 175.605 175.900 0.091 0.000 1.034 4 Y CA -0.799 57.349 58.100 0.081 0.000 1.057 4 Y CB 2.172 40.702 38.460 0.116 0.000 1.220 4 Y HN -0.424 nan 8.280 nan 0.000 0.440 5 T N 2.825 117.492 114.554 0.189 0.000 2.809 5 T HA 0.362 4.715 4.350 0.005 0.000 0.296 5 T C -0.894 173.874 174.700 0.113 0.000 1.015 5 T CA -0.411 61.748 62.100 0.098 0.000 0.954 5 T CB 0.041 68.931 68.868 0.037 0.000 0.950 5 T HN 0.648 nan 8.240 nan 0.000 0.450 6 c N 4.178 122.848 118.600 0.116 0.000 2.250 6 c HA 0.744 5.317 4.570 0.005 0.000 0.319 6 c C 1.706 175.837 174.090 0.069 0.000 1.124 6 c CA -0.157 56.247 56.329 0.124 0.000 1.527 6 c CB -1.013 41.632 42.510 0.226 0.000 2.001 6 c HN 1.272 nan 8.230 nan 0.000 0.435 7 G N 4.071 112.904 108.800 0.055 0.000 2.620 7 G HA2 -0.313 3.650 3.960 0.005 0.000 0.315 7 G HA3 -0.313 3.650 3.960 0.005 0.000 0.315 7 G C 1.188 176.094 174.900 0.010 0.000 1.179 7 G CA 0.766 45.888 45.100 0.037 0.000 0.971 7 G HN 0.619 nan 8.290 nan 0.000 0.544 8 S N 1.756 117.453 115.700 -0.004 0.000 2.517 8 S HA 0.195 4.668 4.470 0.005 0.000 0.214 8 S C 0.675 175.230 174.600 -0.076 0.000 0.991 8 S CA 0.078 58.260 58.200 -0.029 0.000 0.906 8 S CB 0.064 63.252 63.200 -0.020 0.000 0.789 8 S HN 0.587 nan 8.310 nan 0.000 0.513 9 N N 1.480 120.117 118.700 -0.106 0.000 2.514 9 N HA 0.206 4.950 4.740 0.005 0.000 0.277 9 N C -0.858 174.400 175.510 -0.419 0.000 1.126 9 N CA -0.051 52.832 53.050 -0.278 0.000 0.978 9 N CB 1.107 39.418 38.487 -0.293 0.000 1.106 9 N HN 0.144 nan 8.380 nan 0.000 0.461 10 c N 4.152 122.455 118.600 -0.495 0.000 2.281 10 c HA 0.566 5.139 4.570 0.005 0.000 0.325 10 c C -1.162 172.638 174.090 -0.485 0.000 1.282 10 c CA -0.539 55.575 56.329 -0.357 0.000 1.640 10 c CB -1.512 40.894 42.510 -0.174 0.000 2.288 10 c HN 0.572 nan 8.230 nan 0.000 0.507 11 Y N 3.514 123.858 120.300 0.074 0.000 2.446 11 Y HA 0.553 5.107 4.550 0.007 0.000 0.345 11 Y C 0.659 176.628 175.900 0.114 0.000 0.984 11 Y CA -0.501 57.658 58.100 0.099 0.000 1.058 11 Y CB 1.847 40.386 38.460 0.132 0.000 1.220 11 Y HN 0.738 nan 8.280 nan 0.000 0.455 12 S N -0.491 115.364 115.700 0.259 0.000 2.687 12 S HA 0.288 4.761 4.470 0.005 0.000 0.283 12 S C 1.054 175.775 174.600 0.200 0.000 1.170 12 S CA -0.105 58.188 58.200 0.156 0.000 1.008 12 S CB 1.400 64.656 63.200 0.093 0.000 1.026 12 S HN 0.743 nan 8.310 nan 0.000 0.541 13 S N 1.045 116.828 115.700 0.138 0.000 2.419 13 S HA -0.172 4.301 4.470 0.005 0.000 0.233 13 S C 1.906 176.573 174.600 0.111 0.000 1.016 13 S CA 1.274 59.574 58.200 0.167 0.000 0.974 13 S CB -1.328 61.926 63.200 0.091 0.000 0.786 13 S HN 1.047 nan 8.310 nan 0.000 0.492 14 S N 1.999 117.748 115.700 0.082 0.000 2.402 14 S HA -0.109 4.364 4.470 0.005 0.000 0.229 14 S C 1.442 176.081 174.600 0.066 0.000 1.021 14 S CA 0.973 59.208 58.200 0.058 0.000 0.974 14 S CB -0.591 62.636 63.200 0.046 0.000 0.800 14 S HN 0.475 nan 8.310 nan 0.000 0.484 15 D N 1.613 122.074 120.400 0.101 0.000 2.144 15 D HA -0.016 4.627 4.640 0.005 0.000 0.200 15 D C 2.137 178.457 176.300 0.033 0.000 0.978 15 D CA 1.004 55.066 54.000 0.102 0.000 0.833 15 D CB -0.340 40.587 40.800 0.211 0.000 0.961 15 D HN 0.346 nan 8.370 nan 0.000 0.470 16 V N 1.005 120.934 119.914 0.026 0.000 2.358 16 V HA -0.185 3.938 4.120 0.005 0.000 0.246 16 V C 2.520 178.592 176.094 -0.037 0.000 1.047 16 V CA 1.489 63.754 62.300 -0.058 0.000 1.035 16 V CB -0.482 31.303 31.823 -0.063 0.000 0.658 16 V HN 0.119 nan 8.190 nan 0.000 0.452 17 S N -0.194 115.502 115.700 -0.008 0.000 2.368 17 S HA -0.200 4.274 4.470 0.005 0.000 0.225 17 S C 2.088 176.666 174.600 -0.036 0.000 1.030 17 S CA 1.939 60.120 58.200 -0.031 0.000 0.999 17 S CB -0.427 62.762 63.200 -0.018 0.000 0.844 17 S HN 0.677 nan 8.310 nan 0.000 0.459 18 T N 2.427 116.978 114.554 -0.004 0.000 2.708 18 T HA -0.042 4.311 4.350 0.005 0.000 0.266 18 T C 2.184 176.898 174.700 0.023 0.000 1.037 18 T CA 1.281 63.386 62.100 0.008 0.000 1.146 18 T CB -0.533 68.356 68.868 0.036 0.000 0.865 18 T HN 0.467 nan 8.240 nan 0.000 0.435 19 A N 1.211 124.066 122.820 0.059 0.000 1.877 19 A HA -0.181 4.143 4.320 0.005 0.000 0.216 19 A C 2.284 179.918 177.584 0.084 0.000 1.186 19 A CA 1.973 54.117 52.037 0.178 0.000 0.620 19 A CB -0.806 18.287 19.000 0.155 0.000 0.822 19 A HN 0.585 nan 8.150 nan 0.000 0.443 20 Q N -0.506 119.280 119.800 -0.024 0.000 2.084 20 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 20 Q C 2.148 177.929 176.000 -0.365 0.000 0.978 20 Q CA 1.634 57.331 55.803 -0.177 0.000 0.844 20 Q CB -0.366 28.277 28.738 -0.158 0.000 0.898 20 Q HN 0.589 nan 8.270 nan 0.000 0.426 21 A N 0.807 123.487 122.820 -0.234 0.000 1.902 21 A HA -0.142 4.181 4.320 0.005 0.000 0.217 21 A C 2.281 179.714 177.584 -0.252 0.000 1.181 21 A CA 1.775 53.685 52.037 -0.213 0.000 0.623 21 A CB -1.003 17.923 19.000 -0.123 0.000 0.818 21 A HN 0.579 nan 8.150 nan 0.000 0.443 22 A N -0.528 122.131 122.820 -0.267 0.000 1.873 22 A HA 0.156 4.480 4.320 0.005 0.000 0.215 22 A C 2.459 179.597 177.584 -0.744 0.000 1.186 22 A CA 1.915 53.748 52.037 -0.339 0.000 0.616 22 A CB -1.472 17.454 19.000 -0.123 0.000 0.823 22 A HN 0.743 nan 8.150 nan 0.000 0.442 23 G N -1.740 106.304 108.800 -1.259 0.000 2.446 23 G HA2 -0.303 3.661 3.960 0.005 0.000 0.217 23 G HA3 -0.303 3.661 3.960 0.005 0.000 0.217 23 G C 1.576 176.109 174.900 -0.612 0.000 1.168 23 G CA 1.338 45.548 45.100 -1.483 0.000 0.771 23 G HN 0.540 nan 8.290 nan 0.000 0.551 24 Y N 1.378 121.167 120.300 -0.850 0.000 2.181 24 Y HA -0.095 4.463 4.550 0.014 0.000 0.288 24 Y C 2.788 178.517 175.900 -0.285 0.000 1.146 24 Y CA 2.104 59.816 58.100 -0.646 0.000 1.164 24 Y CB -0.182 37.822 38.460 -0.760 0.000 0.982 24 Y HN 0.210 nan 8.280 nan 0.000 0.515 25 K N 0.035 120.259 120.400 -0.292 0.000 2.063 25 K HA -0.187 4.137 4.320 0.005 0.000 0.208 25 K C 2.010 178.451 176.600 -0.264 0.000 1.048 25 K CA 1.847 57.982 56.287 -0.254 0.000 0.928 25 K CB -0.391 32.004 32.500 -0.175 0.000 0.713 25 K HN 0.410 nan 8.250 nan 0.000 0.442 26 L N -0.075 120.992 121.223 -0.261 0.000 2.083 26 L HA -0.192 4.151 4.340 0.005 0.000 0.209 26 L C 2.629 179.402 176.870 -0.161 0.000 1.083 26 L CA 1.445 56.182 54.840 -0.173 0.000 0.752 26 L CB -0.640 41.335 42.059 -0.141 0.000 0.899 26 L HN 0.393 nan 8.230 nan 0.000 0.433 27 H N 0.699 119.589 119.070 -0.300 0.000 2.319 27 H HA -0.191 4.367 4.556 0.002 0.000 0.299 27 H C 2.085 177.185 175.328 -0.379 0.000 1.092 27 H CA 1.999 57.843 56.048 -0.340 0.000 1.302 27 H CB 0.061 29.581 29.762 -0.402 0.000 1.373 27 H HN 0.313 nan 8.280 nan 0.000 0.497 28 E N -0.418 119.417 120.200 -0.609 0.000 2.153 28 E HA -0.142 4.211 4.350 0.005 0.000 0.194 28 E C 1.083 177.472 176.600 -0.352 0.000 0.988 28 E CA 1.158 57.233 56.400 -0.541 0.000 0.811 28 E CB 0.076 29.515 29.700 -0.435 0.000 0.746 28 E HN 0.633 nan 8.360 nan 0.000 0.466 29 D N -0.599 119.641 120.400 -0.268 0.000 2.340 29 D HA 0.040 4.683 4.640 0.005 0.000 0.220 29 D C 1.013 177.221 176.300 -0.153 0.000 1.039 29 D CA 0.717 54.612 54.000 -0.174 0.000 0.866 29 D CB 0.484 41.209 40.800 -0.124 0.000 0.913 29 D HN 0.265 nan 8.370 nan 0.000 0.523 30 G N 1.476 110.157 108.800 -0.199 0.000 2.225 30 G HA2 -0.303 3.660 3.960 0.005 0.000 0.267 30 G HA3 -0.303 3.660 3.960 0.005 0.000 0.267 30 G C -0.015 174.848 174.900 -0.061 0.000 1.024 30 G CA 0.205 45.222 45.100 -0.139 0.000 0.784 30 G HN 0.359 nan 8.290 nan 0.000 0.507 31 E N -0.194 119.980 120.200 -0.044 0.000 2.221 31 E HA 0.685 5.038 4.350 0.005 0.000 0.268 31 E C 0.320 176.961 176.600 0.068 0.000 0.933 31 E CA -0.171 56.234 56.400 0.008 0.000 0.809 31 E CB 1.692 31.393 29.700 0.001 0.000 1.190 31 E HN 0.395 nan 8.360 nan 0.000 0.406 32 T N -1.955 112.662 114.554 0.105 0.000 2.901 32 T HA 0.686 5.039 4.350 0.005 0.000 0.293 32 T C -0.876 173.946 174.700 0.204 0.000 1.084 32 T CA -0.824 61.387 62.100 0.186 0.000 1.008 32 T CB 1.699 70.658 68.868 0.152 0.000 1.170 32 T HN 0.274 nan 8.240 nan 0.000 0.509 33 V N -0.183 119.915 119.914 0.308 0.000 3.049 33 V HA 0.832 4.955 4.120 0.005 0.000 0.309 33 V C 0.073 176.365 176.094 0.330 0.000 1.148 33 V CA 0.870 63.327 62.300 0.261 0.000 0.990 33 V CB 1.120 33.090 31.823 0.246 0.000 1.039 33 V HN 2.123 nan 8.190 nan 0.000 0.430 34 G N 3.925 112.856 108.800 0.218 0.000 2.712 34 G HA2 -0.128 3.835 3.960 0.005 0.000 0.686 34 G HA3 -0.128 3.835 3.960 0.005 0.000 0.686 34 G C 0.468 175.472 174.900 0.173 0.000 1.321 34 G CA 0.025 45.288 45.100 0.272 0.000 0.813 34 G HN 1.432 nan 8.290 nan 0.000 0.599 35 S N 0.326 116.113 115.700 0.146 0.000 2.419 35 S HA -0.095 4.378 4.470 0.005 0.000 0.233 35 S C 1.870 176.486 174.600 0.027 0.000 1.016 35 S CA 1.452 59.700 58.200 0.079 0.000 0.974 35 S CB -0.156 63.090 63.200 0.076 0.000 0.786 35 S HN 0.630 nan 8.310 nan 0.000 0.492 36 N N 1.197 119.887 118.700 -0.017 0.000 2.322 36 N HA 0.145 4.888 4.740 0.005 0.000 0.194 36 N C -0.416 174.869 175.510 -0.375 0.000 1.126 36 N CA 0.115 53.031 53.050 -0.223 0.000 0.845 36 N CB 0.258 38.529 38.487 -0.360 0.000 0.976 36 N HN 0.070 nan 8.380 nan 0.000 0.475 37 S N 1.013 116.625 115.700 -0.146 0.000 3.527 37 S HA -0.210 4.263 4.470 0.005 0.000 0.409 37 S C -0.512 174.056 174.600 -0.054 0.000 0.900 37 S CA 0.384 58.558 58.200 -0.042 0.000 1.320 37 S CB -1.693 61.498 63.200 -0.014 0.000 0.915 37 S HN 0.330 nan 8.310 nan 0.000 0.575 38 Y N 1.604 122.061 120.300 0.262 0.000 2.320 38 Y HA 0.444 4.997 4.550 0.004 0.000 0.324 38 Y C -1.551 174.682 175.900 0.554 0.000 1.190 38 Y CA -2.148 56.165 58.100 0.355 0.000 1.215 38 Y CB 0.448 39.025 38.460 0.195 0.000 1.221 38 Y HN 0.149 nan 8.280 nan 0.000 0.486 39 P HA 0.232 nan 4.420 nan 0.000 0.271 39 P C -1.152 176.395 177.300 0.412 0.000 1.216 39 P CA 0.006 63.511 63.100 0.674 0.000 0.771 39 P CB 1.197 33.191 31.700 0.491 0.000 0.864 40 A N 3.181 126.239 122.820 0.397 0.000 2.337 40 A HA 0.516 4.839 4.320 0.005 0.000 0.331 40 A C -0.007 177.754 177.584 0.295 0.000 1.137 40 A CA -0.862 51.324 52.037 0.249 0.000 0.807 40 A CB 0.742 19.777 19.000 0.058 0.000 1.250 40 A HN 0.406 nan 8.150 nan 0.000 0.468 41 K N 0.801 121.352 120.400 0.251 0.000 2.472 41 K HA 0.075 4.398 4.320 0.005 0.000 0.280 41 K C -1.280 175.336 176.600 0.026 0.000 1.028 41 K CA 0.655 56.995 56.287 0.088 0.000 1.045 41 K CB -0.261 32.274 32.500 0.058 0.000 0.902 41 K HN 0.542 nan 8.250 nan 0.000 0.478 42 Y N 5.283 125.473 120.300 -0.184 0.000 2.369 42 Y HA 0.302 4.854 4.550 0.003 0.000 0.337 42 Y C 0.333 176.145 175.900 -0.148 0.000 0.961 42 Y CA -0.530 57.480 58.100 -0.150 0.000 1.186 42 Y CB 0.792 39.155 38.460 -0.162 0.000 1.139 42 Y HN 0.777 nan 8.280 nan 0.000 0.494 43 N N 3.912 122.150 118.700 -0.771 0.000 2.467 43 N HA -0.135 4.608 4.740 0.005 0.000 0.184 43 N C -0.023 175.081 175.510 -0.676 0.000 1.106 43 N CA 0.614 53.257 53.050 -0.678 0.000 0.892 43 N CB -0.171 37.816 38.487 -0.834 0.000 0.969 43 N HN 0.752 nan 8.380 nan 0.000 0.454 44 N N 0.331 118.336 118.700 -1.160 0.000 2.696 44 N HA -0.223 4.521 4.740 0.005 0.000 0.256 44 N C -0.074 175.254 175.510 -0.303 0.000 1.031 44 N CA 0.145 52.857 53.050 -0.564 0.000 0.730 44 N CB -1.420 37.108 38.487 0.069 0.000 0.894 44 N HN 0.198 nan 8.380 nan 0.000 0.544 45 Y N -0.068 120.067 120.300 -0.274 0.000 2.293 45 Y HA -0.042 4.512 4.550 0.007 0.000 0.291 45 Y C 2.012 177.795 175.900 -0.195 0.000 1.137 45 Y CA 1.149 59.149 58.100 -0.167 0.000 1.202 45 Y CB -0.152 38.245 38.460 -0.105 0.000 0.990 45 Y HN 0.315 nan 8.280 nan 0.000 0.537 46 E N -0.318 119.797 120.200 -0.142 0.000 2.204 46 E HA -0.004 4.349 4.350 0.005 0.000 0.195 46 E C 1.837 178.149 176.600 -0.479 0.000 0.990 46 E CA 1.048 57.190 56.400 -0.429 0.000 0.821 46 E CB -0.587 28.473 29.700 -1.068 0.000 0.750 46 E HN 0.417 nan 8.360 nan 0.000 0.477 47 G N 0.183 108.760 108.800 -0.371 0.000 2.248 47 G HA2 -0.271 3.693 3.960 0.005 0.000 0.263 47 G HA3 -0.271 3.693 3.960 0.005 0.000 0.263 47 G C -0.307 174.418 174.900 -0.291 0.000 1.082 47 G CA -0.205 44.751 45.100 -0.241 0.000 0.863 47 G HN 0.097 nan 8.290 nan 0.000 0.495 48 F N 0.225 119.987 119.950 -0.314 0.000 2.506 48 F HA 0.363 4.893 4.527 0.004 0.000 0.351 48 F C 1.090 176.506 175.800 -0.640 0.000 1.136 48 F CA -0.512 57.143 58.000 -0.576 0.000 1.298 48 F CB 0.713 39.081 39.000 -1.054 0.000 1.145 48 F HN 0.126 nan 8.300 nan 0.000 0.593 49 D N 2.703 122.970 120.400 -0.223 0.000 2.563 49 D HA 0.172 4.815 4.640 0.005 0.000 0.222 49 D C -0.843 175.405 176.300 -0.087 0.000 1.145 49 D CA -0.168 53.757 54.000 -0.125 0.000 1.001 49 D CB -0.667 40.116 40.800 -0.029 0.000 1.049 49 D HN 0.042 nan 8.370 nan 0.000 0.515 50 F N 0.620 120.599 119.950 0.049 0.000 2.418 50 F HA 0.131 4.662 4.527 0.006 0.000 0.341 50 F C 2.090 177.923 175.800 0.056 0.000 1.120 50 F CA -0.838 57.159 58.000 -0.006 0.000 1.232 50 F CB 1.201 40.117 39.000 -0.141 0.000 1.175 50 F HN 0.236 nan 8.300 nan 0.000 0.569 51 S N -0.033 115.817 115.700 0.251 0.000 2.558 51 S HA 0.185 4.658 4.470 0.005 0.000 0.217 51 S C 0.215 174.912 174.600 0.161 0.000 0.975 51 S CA 0.152 58.451 58.200 0.164 0.000 0.912 51 S CB -0.867 62.399 63.200 0.111 0.000 0.776 51 S HN 0.404 nan 8.310 nan 0.000 0.526 52 V N 0.578 120.614 119.914 0.204 0.000 2.850 52 V HA 0.825 4.948 4.120 0.005 0.000 0.315 52 V C 0.116 176.381 176.094 0.286 0.000 1.064 52 V CA -0.792 61.620 62.300 0.186 0.000 0.979 52 V CB 1.369 33.274 31.823 0.138 0.000 1.039 52 V HN 0.370 nan 8.190 nan 0.000 0.452 53 S N 2.326 118.118 115.700 0.153 0.000 2.617 53 S HA 0.570 5.044 4.470 0.005 0.000 0.269 53 S C 0.393 174.848 174.600 -0.241 0.000 1.292 53 S CA 0.020 58.246 58.200 0.042 0.000 1.010 53 S CB 1.026 64.226 63.200 0.000 0.000 0.944 53 S HN 1.723 nan 8.310 nan 0.000 0.536 54 S N 0.904 116.246 115.700 -0.597 0.000 2.661 54 S HA 0.543 5.016 4.470 0.005 0.000 0.265 54 S C -2.712 171.615 174.600 -0.455 0.000 1.225 54 S CA -1.099 56.453 58.200 -1.080 0.000 0.986 54 S CB -1.100 61.507 63.200 -0.988 0.000 1.008 54 S HN 0.637 nan 8.310 nan 0.000 0.565 55 P HA 0.305 nan 4.420 nan 0.000 0.269 55 P C -1.227 175.630 177.300 -0.738 0.000 1.215 55 P CA -0.031 62.739 63.100 -0.550 0.000 0.780 55 P CB 0.075 31.566 31.700 -0.348 0.000 0.898 56 Y N 0.451 120.442 120.300 -0.514 0.000 2.487 56 Y HA 0.563 5.114 4.550 0.001 0.000 0.337 56 Y C -0.211 175.142 175.900 -0.911 0.000 1.076 56 Y CA -0.271 57.509 58.100 -0.533 0.000 1.115 56 Y CB 1.197 39.533 38.460 -0.207 0.000 1.235 56 Y HN 0.305 nan 8.280 nan 0.000 0.468 57 Y N -0.170 119.943 120.300 -0.311 0.000 2.477 57 Y HA 0.407 4.957 4.550 -0.000 0.000 0.347 57 Y C -0.467 175.076 175.900 -0.595 0.000 0.981 57 Y CA -1.587 56.226 58.100 -0.478 0.000 1.033 57 Y CB 1.960 39.940 38.460 -0.800 0.000 1.245 57 Y HN 0.546 nan 8.280 nan 0.000 0.455 58 E N 2.681 122.823 120.200 -0.098 0.000 2.191 58 E HA 0.390 4.743 4.350 0.005 0.000 0.274 58 E C -1.469 175.225 176.600 0.156 0.000 0.948 58 E CA -0.853 55.472 56.400 -0.124 0.000 0.802 58 E CB 2.663 32.295 29.700 -0.113 0.000 1.137 58 E HN 0.689 nan 8.360 nan 0.000 0.397 59 W N 3.734 124.938 121.300 -0.160 0.000 3.097 59 W HA 0.339 5.004 4.660 0.008 0.000 0.335 59 W C -3.102 173.205 176.519 -0.353 0.000 1.114 59 W CA -2.447 54.819 57.345 -0.133 0.000 1.231 59 W CB 2.067 31.631 29.460 0.173 0.000 1.388 59 W HN 0.411 nan 8.180 nan 0.000 0.485 60 P HA 0.133 nan 4.420 nan 0.000 0.268 60 P C -0.546 176.307 177.300 -0.746 0.000 1.204 60 P CA 0.442 62.877 63.100 -1.108 0.000 0.768 60 P CB 1.007 31.755 31.700 -1.586 0.000 0.842 61 I N 3.800 124.100 120.570 -0.450 0.000 2.406 61 I HA 0.332 4.506 4.170 0.005 0.000 0.290 61 I C -1.169 174.826 176.117 -0.205 0.000 0.999 61 I CA -1.047 60.060 61.300 -0.321 0.000 1.124 61 I CB 0.801 38.507 38.000 -0.489 0.000 1.289 61 I HN 0.109 nan 8.210 nan 0.000 0.441 62 L N 6.658 127.853 121.223 -0.047 0.000 2.309 62 L HA 0.361 4.704 4.340 0.005 0.000 0.282 62 L C 1.475 178.492 176.870 0.245 0.000 1.036 62 L CA -0.487 54.403 54.840 0.083 0.000 0.806 62 L CB 1.855 43.958 42.059 0.074 0.000 1.220 62 L HN 0.750 nan 8.230 nan 0.000 0.429 63 S N -0.421 115.430 115.700 0.251 0.000 2.442 63 S HA -0.175 4.298 4.470 0.005 0.000 0.236 63 S C 1.797 176.460 174.600 0.106 0.000 1.007 63 S CA 1.028 59.335 58.200 0.177 0.000 0.965 63 S CB -0.329 62.899 63.200 0.046 0.000 0.773 63 S HN 0.822 nan 8.310 nan 0.000 0.504 64 S N 0.923 116.683 115.700 0.100 0.000 2.428 64 S HA 0.324 4.798 4.470 0.005 0.000 0.230 64 S C 1.869 176.517 174.600 0.081 0.000 1.014 64 S CA 0.899 59.141 58.200 0.071 0.000 0.957 64 S CB -0.895 62.342 63.200 0.061 0.000 0.784 64 S HN 1.450 nan 8.310 nan 0.000 0.499 65 G N 0.820 109.688 108.800 0.114 0.000 2.238 65 G HA2 -0.165 3.798 3.960 0.005 0.000 0.217 65 G HA3 -0.165 3.798 3.960 0.005 0.000 0.217 65 G C -0.344 174.612 174.900 0.094 0.000 0.996 65 G CA 0.045 45.211 45.100 0.110 0.000 0.632 65 G HN 0.542 nan 8.290 nan 0.000 0.503 66 D N 0.626 121.078 120.400 0.085 0.000 2.339 66 D HA 0.453 5.097 4.640 0.005 0.000 0.245 66 D C 0.745 177.110 176.300 0.107 0.000 1.115 66 D CA -0.105 53.944 54.000 0.081 0.000 0.917 66 D CB 2.041 42.879 40.800 0.063 0.000 1.192 66 D HN 0.121 nan 8.370 nan 0.000 0.428 67 V N 1.979 121.968 119.914 0.125 0.000 2.649 67 V HA -0.058 4.065 4.120 0.005 0.000 0.292 67 V C 0.128 176.348 176.094 0.211 0.000 1.055 67 V CA -0.530 61.893 62.300 0.205 0.000 1.023 67 V CB 0.499 32.451 31.823 0.216 0.000 0.992 67 V HN 0.392 nan 8.190 nan 0.000 0.480 68 Y N 4.138 124.497 120.300 0.098 0.000 2.717 68 Y HA 0.160 4.713 4.550 0.005 0.000 0.330 68 Y C 1.186 177.151 175.900 0.107 0.000 1.217 68 Y CA 0.604 58.659 58.100 -0.074 0.000 1.506 68 Y CB 0.885 38.981 38.460 -0.606 0.000 1.268 68 Y HN 0.712 nan 8.280 nan 0.000 0.561 69 S N 3.283 118.636 115.700 -0.579 0.000 3.031 69 S HA 0.613 5.086 4.470 0.005 0.000 0.253 69 S C 0.215 174.505 174.600 -0.518 0.000 0.996 69 S CA -0.060 57.929 58.200 -0.352 0.000 1.098 69 S CB -0.283 62.844 63.200 -0.123 0.000 1.042 69 S HN 1.602 nan 8.310 nan 0.000 0.593 70 G N -0.255 107.841 108.800 -1.174 0.000 2.434 70 G HA2 0.447 4.410 3.960 0.005 0.000 0.671 70 G HA3 0.447 4.410 3.960 0.005 0.000 0.671 70 G C 0.241 174.918 174.900 -0.372 0.000 1.280 70 G CA -0.162 44.582 45.100 -0.593 0.000 0.975 70 G HN 2.035 nan 8.290 nan 0.000 0.510 71 G N -1.302 107.477 108.800 -0.035 0.000 2.681 71 G HA2 0.270 4.233 3.960 0.005 0.000 0.220 71 G HA3 0.270 4.233 3.960 0.005 0.000 0.220 71 G C 0.600 175.626 174.900 0.210 0.000 1.353 71 G CA 0.912 46.047 45.100 0.059 0.000 0.872 71 G HN 2.352 nan 8.290 nan 0.000 0.557 72 S N 1.556 117.355 115.700 0.165 0.000 2.516 72 S HA 0.449 4.922 4.470 0.005 0.000 0.282 72 S C 0.148 174.868 174.600 0.200 0.000 1.286 72 S CA 0.017 58.316 58.200 0.164 0.000 1.066 72 S CB 0.909 64.166 63.200 0.094 0.000 0.884 72 S HN 0.651 nan 8.310 nan 0.000 0.491 73 P HA 0.183 nan 4.420 nan 0.000 0.236 73 P C 0.978 178.175 177.300 -0.171 0.000 1.177 73 P CA 0.757 63.698 63.100 -0.265 0.000 0.773 73 P CB -0.558 30.877 31.700 -0.441 0.000 0.878 74 G N 0.634 109.420 108.800 -0.024 0.000 2.645 74 G HA2 -0.152 3.811 3.960 0.005 0.000 0.239 74 G HA3 -0.152 3.811 3.960 0.005 0.000 0.239 74 G C 0.741 175.665 174.900 0.039 0.000 1.331 74 G CA -0.028 45.078 45.100 0.010 0.000 0.890 74 G HN 0.386 nan 8.290 nan 0.000 0.572 75 A N -0.799 122.065 122.820 0.074 0.000 2.303 75 A HA 0.468 4.791 4.320 0.005 0.000 0.217 75 A C 0.585 178.231 177.584 0.104 0.000 1.205 75 A CA 1.313 53.441 52.037 0.151 0.000 0.875 75 A CB 0.156 19.251 19.000 0.159 0.000 0.910 75 A HN 0.621 nan 8.150 nan 0.000 0.501 76 D N 0.675 121.086 120.400 0.018 0.000 2.181 76 D HA 0.558 5.201 4.640 0.005 0.000 0.248 76 D C -0.185 175.985 176.300 -0.216 0.000 1.020 76 D CA -0.092 53.877 54.000 -0.051 0.000 0.891 76 D CB 1.092 41.900 40.800 0.012 0.000 1.187 76 D HN 0.052 nan 8.370 nan 0.000 0.443 77 R N 0.288 120.614 120.500 -0.291 0.000 2.698 77 R HA 0.483 4.826 4.340 0.005 0.000 0.275 77 R C -0.813 175.243 176.300 -0.407 0.000 1.001 77 R CA -0.970 54.893 56.100 -0.395 0.000 0.896 77 R CB 1.865 31.870 30.300 -0.492 0.000 1.218 77 R HN 0.344 nan 8.270 nan 0.000 0.462 78 V N -0.860 118.872 119.914 -0.304 0.000 2.483 78 V HA 0.680 4.804 4.120 0.005 0.000 0.295 78 V C -0.045 175.900 176.094 -0.249 0.000 1.035 78 V CA -0.781 61.363 62.300 -0.260 0.000 0.896 78 V CB 1.867 33.636 31.823 -0.090 0.000 0.986 78 V HN 0.355 nan 8.190 nan 0.000 0.447 79 V N 6.562 126.241 119.914 -0.392 0.000 2.417 79 V HA 0.698 4.822 4.120 0.005 0.000 0.291 79 V C -0.244 175.646 176.094 -0.339 0.000 1.024 79 V CA -0.254 61.731 62.300 -0.524 0.000 0.861 79 V CB 0.944 32.252 31.823 -0.859 0.000 0.985 79 V HN 0.992 nan 8.190 nan 0.000 0.436 80 F N 2.861 122.717 119.950 -0.156 0.000 2.620 80 F HA 0.870 5.397 4.527 -0.000 0.000 0.320 80 F C -0.368 175.481 175.800 0.082 0.000 1.069 80 F CA -1.310 56.644 58.000 -0.077 0.000 0.953 80 F CB 1.263 40.230 39.000 -0.056 0.000 1.322 80 F HN 0.493 nan 8.300 nan 0.000 0.479 81 N N -0.602 118.313 118.700 0.357 0.000 2.725 81 N HA 0.286 5.029 4.740 0.005 0.000 0.312 81 N C 0.432 176.216 175.510 0.457 0.000 1.295 81 N CA -0.480 52.747 53.050 0.294 0.000 0.914 81 N CB 0.337 38.915 38.487 0.152 0.000 1.177 81 N HN 0.742 nan 8.380 nan 0.000 0.601 82 E N -0.670 119.753 120.200 0.371 0.000 2.204 82 E HA -0.082 4.271 4.350 0.005 0.000 0.195 82 E C 0.159 176.988 176.600 0.382 0.000 0.990 82 E CA 1.323 58.001 56.400 0.464 0.000 0.821 82 E CB -0.479 29.426 29.700 0.340 0.000 0.750 82 E HN 0.675 nan 8.360 nan 0.000 0.477 83 N N 0.394 119.203 118.700 0.182 0.000 2.362 83 N HA 0.026 4.769 4.740 0.005 0.000 0.204 83 N C -0.399 175.016 175.510 -0.159 0.000 1.166 83 N CA 0.228 53.307 53.050 0.048 0.000 0.831 83 N CB -0.214 38.292 38.487 0.031 0.000 1.008 83 N HN 0.241 nan 8.380 nan 0.000 0.472 84 N N 1.174 119.686 118.700 -0.313 0.000 2.735 84 N HA -0.223 4.521 4.740 0.005 0.000 0.248 84 N C -1.134 174.184 175.510 -0.320 0.000 1.083 84 N CA 0.171 52.771 53.050 -0.750 0.000 0.703 84 N CB -0.438 37.187 38.487 -1.437 0.000 1.005 84 N HN 0.434 nan 8.380 nan 0.000 0.550 85 Q N 0.748 120.493 119.800 -0.093 0.000 2.256 85 Q HA 0.375 4.718 4.340 0.005 0.000 0.257 85 Q C -0.263 175.736 176.000 -0.002 0.000 0.936 85 Q CA -0.835 54.940 55.803 -0.046 0.000 0.903 85 Q CB 1.928 30.664 28.738 -0.004 0.000 1.263 85 Q HN 0.278 nan 8.270 nan 0.000 0.440 86 L N 1.835 123.036 121.223 -0.037 0.000 2.410 86 L HA 0.190 4.533 4.340 0.005 0.000 0.273 86 L C 0.268 177.064 176.870 -0.125 0.000 1.152 86 L CA 0.790 55.591 54.840 -0.064 0.000 0.855 86 L CB 0.737 42.754 42.059 -0.070 0.000 1.129 86 L HN 0.844 nan 8.230 nan 0.000 0.463 87 A N 3.564 126.208 122.820 -0.294 0.000 1.942 87 A HA 0.709 5.032 4.320 0.005 0.000 0.209 87 A C 0.867 178.139 177.584 -0.519 0.000 1.214 87 A CA 0.757 52.455 52.037 -0.565 0.000 0.686 87 A CB -0.376 17.872 19.000 -1.253 0.000 0.871 87 A HN 1.037 nan 8.150 nan 0.000 0.460 88 G N -2.325 106.159 108.800 -0.527 0.000 2.328 88 G HA2 0.454 4.417 3.960 0.005 0.000 0.295 88 G HA3 0.454 4.417 3.960 0.005 0.000 0.295 88 G C -1.887 172.740 174.900 -0.455 0.000 1.413 88 G CA -0.038 44.861 45.100 -0.335 0.000 0.817 88 G HN 0.539 nan 8.290 nan 0.000 0.546 89 V N 1.281 120.919 119.914 -0.461 0.000 2.409 89 V HA 0.699 4.822 4.120 0.005 0.000 0.291 89 V C 0.365 176.234 176.094 -0.375 0.000 1.020 89 V CA -0.517 61.481 62.300 -0.503 0.000 0.848 89 V CB 0.887 32.284 31.823 -0.709 0.000 0.990 89 V HN 0.887 nan 8.190 nan 0.000 0.430 90 I N 1.601 121.932 120.570 -0.398 0.000 3.108 90 I HA 0.965 5.138 4.170 0.005 0.000 0.312 90 I C -0.501 175.540 176.117 -0.127 0.000 1.095 90 I CA -0.548 60.562 61.300 -0.317 0.000 1.000 90 I CB 2.687 40.381 38.000 -0.510 0.000 1.229 90 I HN 0.560 nan 8.210 nan 0.000 0.454 91 T N -0.673 113.953 114.554 0.121 0.000 2.889 91 T HA 0.379 4.732 4.350 0.005 0.000 0.315 91 T C 0.023 174.891 174.700 0.280 0.000 1.291 91 T CA -0.388 61.838 62.100 0.210 0.000 1.028 91 T CB 1.257 70.201 68.868 0.125 0.000 1.235 91 T HN 0.735 nan 8.240 nan 0.000 0.491 92 H N 1.610 120.785 119.070 0.175 0.000 2.512 92 H HA 0.166 4.726 4.556 0.007 0.000 0.279 92 H C 0.801 176.134 175.328 0.009 0.000 0.999 92 H CA 0.675 56.689 56.048 -0.056 0.000 1.283 92 H CB 0.080 29.750 29.762 -0.153 0.000 1.421 92 H HN 0.486 nan 8.280 nan 0.000 0.554 93 T N 0.376 115.030 114.554 0.166 0.000 2.829 93 T HA 0.251 4.604 4.350 0.005 0.000 0.293 93 T C 1.186 175.943 174.700 0.095 0.000 0.970 93 T CA 0.876 63.040 62.100 0.107 0.000 1.168 93 T CB 0.440 69.362 68.868 0.091 0.000 0.911 93 T HN 0.619 nan 8.240 nan 0.000 0.535 94 G N 2.042 110.885 108.800 0.072 0.000 2.159 94 G HA2 -0.027 3.937 3.960 0.005 0.000 0.256 94 G HA3 -0.027 3.937 3.960 0.005 0.000 0.256 94 G C 0.123 175.068 174.900 0.075 0.000 0.977 94 G CA -0.107 45.032 45.100 0.065 0.000 0.652 94 G HN 1.161 nan 8.290 nan 0.000 0.531 95 A N -0.357 122.513 122.820 0.083 0.000 2.355 95 A HA 0.871 5.194 4.320 0.005 0.000 0.324 95 A C 0.452 178.064 177.584 0.047 0.000 1.117 95 A CA 0.681 52.770 52.037 0.087 0.000 0.785 95 A CB 1.456 20.535 19.000 0.132 0.000 1.254 95 A HN 1.552 nan 8.150 nan 0.000 0.453 96 S N 1.314 117.036 115.700 0.038 0.000 2.562 96 S HA 0.468 4.941 4.470 0.005 0.000 0.281 96 S C 1.310 175.905 174.600 -0.008 0.000 1.333 96 S CA 0.953 59.160 58.200 0.012 0.000 1.052 96 S CB -0.273 62.934 63.200 0.011 0.000 0.884 96 S HN 2.542 nan 8.310 nan 0.000 0.506 97 G N 4.855 113.637 108.800 -0.031 0.000 2.651 97 G HA2 -0.355 3.609 3.960 0.005 0.000 0.315 97 G HA3 -0.355 3.609 3.960 0.005 0.000 0.315 97 G C 0.328 175.161 174.900 -0.111 0.000 1.258 97 G CA 0.784 45.849 45.100 -0.058 0.000 1.002 97 G HN 0.868 nan 8.290 nan 0.000 0.551 98 N N 1.855 120.489 118.700 -0.109 0.000 2.295 98 N HA 0.146 4.889 4.740 0.005 0.000 0.221 98 N C 0.167 175.634 175.510 -0.072 0.000 1.129 98 N CA -0.454 52.481 53.050 -0.191 0.000 0.836 98 N CB 0.054 38.472 38.487 -0.114 0.000 1.040 98 N HN 0.335 nan 8.380 nan 0.000 0.494 99 N N 0.440 119.133 118.700 -0.012 0.000 2.379 99 N HA 0.296 5.039 4.740 0.005 0.000 0.260 99 N C -0.674 174.834 175.510 -0.004 0.000 1.254 99 N CA 0.318 53.402 53.050 0.058 0.000 0.958 99 N CB 0.676 39.219 38.487 0.093 0.000 1.208 99 N HN -0.076 nan 8.380 nan 0.000 0.532 100 F N -0.615 119.499 119.950 0.274 0.000 2.579 100 F HA 0.510 5.043 4.527 0.009 0.000 0.324 100 F C 0.226 176.253 175.800 0.378 0.000 1.058 100 F CA -0.890 57.265 58.000 0.259 0.000 0.944 100 F CB 1.558 40.728 39.000 0.284 0.000 1.245 100 F HN 0.109 nan 8.300 nan 0.000 0.477 101 V N -1.695 118.522 119.914 0.505 0.000 2.962 101 V HA 0.608 4.732 4.120 0.005 0.000 0.313 101 V C -0.670 175.500 176.094 0.128 0.000 1.099 101 V CA -1.137 61.396 62.300 0.388 0.000 0.971 101 V CB 1.723 33.681 31.823 0.224 0.000 1.028 101 V HN 0.754 nan 8.190 nan 0.000 0.430 102 E N 0.772 120.921 120.200 -0.085 0.000 2.373 102 E HA 0.345 4.698 4.350 0.005 0.000 0.263 102 E C -0.709 175.852 176.600 -0.065 0.000 1.073 102 E CA -0.445 55.792 56.400 -0.270 0.000 0.894 102 E CB 1.319 30.805 29.700 -0.355 0.000 1.008 102 E HN 0.828 nan 8.360 nan 0.000 0.420 103 c N 2.397 120.969 118.600 -0.046 0.000 2.536 103 c HA 0.222 4.795 4.570 0.005 0.000 0.396 103 c C 1.217 175.362 174.090 0.091 0.000 1.279 103 c CA -0.645 55.717 56.329 0.055 0.000 2.148 103 c CB -0.163 42.408 42.510 0.102 0.000 2.584 103 c HN 0.747 nan 8.230 nan 0.000 0.579 104 T N 0.000 114.605 114.554 0.085 0.000 3.816 104 T HA 0.000 4.353 4.350 0.005 0.000 0.228 104 T CA 0.000 62.137 62.100 0.062 0.000 1.349 104 T CB 0.000 68.891 68.868 0.037 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658