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_B 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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 c N 1.681 120.274 118.600 -0.010 0.000 2.400 2 c HA 0.328 4.898 4.570 0.000 0.000 0.457 2 c C 0.811 174.879 174.090 -0.037 0.000 1.020 2 c CA -0.153 56.172 56.329 -0.008 0.000 1.258 2 c CB -2.373 40.126 42.510 -0.019 0.000 1.532 2 c HN 0.625 nan 8.230 nan 0.000 0.537 3 D N 1.198 121.575 120.400 -0.038 0.000 2.194 3 D HA 0.005 4.646 4.640 0.000 0.000 0.204 3 D C -0.251 175.789 176.300 -0.433 0.000 0.964 3 D CA 1.417 55.281 54.000 -0.226 0.000 0.846 3 D CB 0.222 40.895 40.800 -0.210 0.000 0.962 3 D HN 0.586 nan 8.370 nan 0.000 0.490 4 Y N -0.163 120.174 120.300 0.062 0.000 2.373 4 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 4 Y C -0.206 175.750 175.900 0.092 0.000 0.979 4 Y CA -0.733 57.412 58.100 0.076 0.000 1.080 4 Y CB 2.173 40.694 38.460 0.102 0.000 1.190 4 Y HN -0.408 nan 8.280 nan 0.000 0.446 5 T N 3.002 117.665 114.554 0.182 0.000 2.821 5 T HA 0.305 4.656 4.350 0.000 0.000 0.307 5 T C -0.769 174.006 174.700 0.124 0.000 1.034 5 T CA -0.417 61.746 62.100 0.106 0.000 0.953 5 T CB -0.223 68.671 68.868 0.044 0.000 0.968 5 T HN 0.634 nan 8.240 nan 0.000 0.462 6 c N 4.262 122.946 118.600 0.139 0.000 2.206 6 c HA 0.741 5.311 4.570 0.000 0.000 0.324 6 c C 1.691 175.833 174.090 0.086 0.000 1.120 6 c CA -0.256 56.157 56.329 0.141 0.000 1.546 6 c CB -1.197 41.455 42.510 0.236 0.000 2.023 6 c HN 1.263 nan 8.230 nan 0.000 0.448 7 G N 3.903 112.744 108.800 0.069 0.000 2.591 7 G HA2 -0.327 3.633 3.960 0.000 0.000 0.298 7 G HA3 -0.327 3.633 3.960 0.000 0.000 0.298 7 G C 1.145 176.058 174.900 0.022 0.000 1.195 7 G CA 0.716 45.845 45.100 0.049 0.000 0.989 7 G HN 1.218 nan 8.290 nan 0.000 0.551 8 S N 0.859 116.565 115.700 0.009 0.000 2.593 8 S HA 0.249 4.719 4.470 0.000 0.000 0.217 8 S C 0.611 175.179 174.600 -0.054 0.000 0.966 8 S CA 0.724 58.915 58.200 -0.015 0.000 0.914 8 S CB 0.017 63.212 63.200 -0.009 0.000 0.776 8 S HN 0.613 nan 8.310 nan 0.000 0.523 9 N N 1.324 119.980 118.700 -0.074 0.000 2.456 9 N HA 0.405 5.145 4.740 0.000 0.000 0.288 9 N C -1.325 174.012 175.510 -0.287 0.000 1.059 9 N CA -0.451 52.471 53.050 -0.214 0.000 0.946 9 N CB 1.512 39.857 38.487 -0.238 0.000 1.150 9 N HN 0.309 nan 8.380 nan 0.000 0.479 10 c N 3.702 122.060 118.600 -0.402 0.000 2.369 10 c HA 0.630 5.200 4.570 0.000 0.000 0.322 10 c C -1.289 172.558 174.090 -0.406 0.000 1.258 10 c CA -0.575 55.588 56.329 -0.276 0.000 1.487 10 c CB -1.270 41.161 42.510 -0.132 0.000 2.165 10 c HN 0.626 nan 8.230 nan 0.000 0.483 11 Y N 3.382 123.730 120.300 0.080 0.000 2.485 11 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 11 Y C 0.746 176.723 175.900 0.128 0.000 0.998 11 Y CA -0.381 57.776 58.100 0.094 0.000 1.059 11 Y CB 1.907 40.422 38.460 0.092 0.000 1.234 11 Y HN 0.765 nan 8.280 nan 0.000 0.461 12 S N -0.443 115.419 115.700 0.270 0.000 2.687 12 S HA 0.298 4.768 4.470 0.000 0.000 0.283 12 S C 0.750 175.483 174.600 0.221 0.000 1.170 12 S CA -0.450 57.859 58.200 0.183 0.000 1.008 12 S CB 1.515 64.780 63.200 0.109 0.000 1.026 12 S HN 0.625 nan 8.310 nan 0.000 0.541 13 S N 1.126 116.931 115.700 0.175 0.000 2.400 13 S HA -0.105 4.365 4.470 0.000 0.000 0.232 13 S C 1.992 176.653 174.600 0.101 0.000 1.025 13 S CA 1.426 59.734 58.200 0.180 0.000 0.993 13 S CB -0.634 62.633 63.200 0.112 0.000 0.808 13 S HN 0.768 nan 8.310 nan 0.000 0.478 14 S N 1.003 116.751 115.700 0.079 0.000 2.383 14 S HA -0.122 4.348 4.470 0.000 0.000 0.227 14 S C 1.480 176.110 174.600 0.050 0.000 1.026 14 S CA 1.046 59.276 58.200 0.050 0.000 0.981 14 S CB -0.384 62.842 63.200 0.044 0.000 0.818 14 S HN 0.419 nan 8.310 nan 0.000 0.472 15 D N 0.784 121.234 120.400 0.084 0.000 2.117 15 D HA -0.059 4.581 4.640 0.000 0.000 0.198 15 D C 2.079 178.379 176.300 -0.000 0.000 0.982 15 D CA 1.046 55.097 54.000 0.085 0.000 0.828 15 D CB -0.514 40.409 40.800 0.205 0.000 0.967 15 D HN 0.284 nan 8.370 nan 0.000 0.464 16 V N 0.659 120.552 119.914 -0.036 0.000 2.358 16 V HA -0.196 3.924 4.120 0.000 0.000 0.246 16 V C 2.604 178.639 176.094 -0.097 0.000 1.047 16 V CA 1.693 63.904 62.300 -0.148 0.000 1.035 16 V CB -0.507 31.181 31.823 -0.225 0.000 0.658 16 V HN 0.166 nan 8.190 nan 0.000 0.452 17 S N -0.514 115.156 115.700 -0.050 0.000 2.368 17 S HA -0.208 4.262 4.470 0.000 0.000 0.225 17 S C 2.099 176.663 174.600 -0.060 0.000 1.030 17 S CA 2.274 60.439 58.200 -0.058 0.000 0.999 17 S CB -0.332 62.849 63.200 -0.032 0.000 0.844 17 S HN 0.706 nan 8.310 nan 0.000 0.459 18 T N 1.873 116.412 114.554 -0.025 0.000 2.777 18 T HA 0.061 4.411 4.350 0.000 0.000 0.266 18 T C 2.068 176.776 174.700 0.012 0.000 1.040 18 T CA 1.227 63.323 62.100 -0.006 0.000 1.141 18 T CB -0.624 68.258 68.868 0.023 0.000 0.868 18 T HN 0.493 nan 8.240 nan 0.000 0.444 19 A N 1.289 124.131 122.820 0.037 0.000 1.877 19 A HA -0.173 4.148 4.320 0.000 0.000 0.216 19 A C 2.287 179.918 177.584 0.079 0.000 1.186 19 A CA 1.871 54.002 52.037 0.157 0.000 0.620 19 A CB -0.791 18.272 19.000 0.104 0.000 0.822 19 A HN 0.552 nan 8.150 nan 0.000 0.443 20 Q N -0.539 119.226 119.800 -0.058 0.000 2.096 20 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 20 Q C 2.179 177.933 176.000 -0.410 0.000 0.982 20 Q CA 1.679 57.343 55.803 -0.231 0.000 0.850 20 Q CB -0.345 28.269 28.738 -0.206 0.000 0.901 20 Q HN 0.606 nan 8.270 nan 0.000 0.422 21 A N 0.665 123.330 122.820 -0.258 0.000 1.902 21 A HA -0.110 4.210 4.320 0.000 0.000 0.217 21 A C 2.262 179.692 177.584 -0.257 0.000 1.181 21 A CA 1.651 53.553 52.037 -0.225 0.000 0.623 21 A CB -0.908 18.014 19.000 -0.131 0.000 0.818 21 A HN 0.562 nan 8.150 nan 0.000 0.443 22 A N -0.500 122.172 122.820 -0.247 0.000 1.902 22 A HA 0.137 4.457 4.320 0.000 0.000 0.217 22 A C 2.409 179.566 177.584 -0.713 0.000 1.181 22 A CA 1.919 53.789 52.037 -0.278 0.000 0.623 22 A CB -1.352 17.647 19.000 -0.003 0.000 0.818 22 A HN 0.705 nan 8.150 nan 0.000 0.443 23 G N -2.029 106.029 108.800 -1.237 0.000 2.402 23 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 23 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 23 G C 1.560 176.010 174.900 -0.750 0.000 1.162 23 G CA 1.194 45.311 45.100 -1.638 0.000 0.777 23 G HN 0.544 nan 8.290 nan 0.000 0.539 24 Y N 1.450 121.165 120.300 -0.975 0.000 2.293 24 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 24 Y C 2.706 178.406 175.900 -0.333 0.000 1.137 24 Y CA 1.835 59.499 58.100 -0.727 0.000 1.202 24 Y CB -0.048 37.931 38.460 -0.801 0.000 0.990 24 Y HN 0.182 nan 8.280 nan 0.000 0.537 25 K N 0.463 120.666 120.400 -0.328 0.000 2.026 25 K HA -0.137 4.183 4.320 0.000 0.000 0.208 25 K C 1.946 178.380 176.600 -0.275 0.000 1.048 25 K CA 1.893 58.020 56.287 -0.266 0.000 0.929 25 K CB -0.644 31.745 32.500 -0.185 0.000 0.713 25 K HN 0.435 nan 8.250 nan 0.000 0.439 26 L N -0.276 120.779 121.223 -0.279 0.000 2.083 26 L HA -0.178 4.162 4.340 0.000 0.000 0.209 26 L C 2.499 179.269 176.870 -0.168 0.000 1.083 26 L CA 1.700 56.430 54.840 -0.183 0.000 0.752 26 L CB -0.658 41.311 42.059 -0.149 0.000 0.899 26 L HN 0.433 nan 8.230 nan 0.000 0.433 27 H N 0.332 119.218 119.070 -0.306 0.000 2.387 27 H HA -0.166 4.390 4.556 0.000 0.000 0.299 27 H C 2.120 177.224 175.328 -0.373 0.000 1.090 27 H CA 1.788 57.637 56.048 -0.331 0.000 1.332 27 H CB 0.149 29.676 29.762 -0.392 0.000 1.386 27 H HN 0.282 nan 8.280 nan 0.000 0.516 28 E N -0.405 119.441 120.200 -0.590 0.000 2.106 28 E HA -0.124 4.226 4.350 0.000 0.000 0.192 28 E C 1.130 177.524 176.600 -0.343 0.000 0.984 28 E CA 1.102 57.181 56.400 -0.536 0.000 0.806 28 E CB 0.101 29.522 29.700 -0.465 0.000 0.750 28 E HN 0.626 nan 8.360 nan 0.000 0.458 29 D N -0.607 119.638 120.400 -0.258 0.000 2.363 29 D HA 0.014 4.654 4.640 0.000 0.000 0.220 29 D C 0.972 177.184 176.300 -0.146 0.000 0.994 29 D CA 0.806 54.706 54.000 -0.166 0.000 0.890 29 D CB 0.245 40.974 40.800 -0.119 0.000 0.906 29 D HN 0.286 nan 8.370 nan 0.000 0.530 30 G N 1.164 109.847 108.800 -0.194 0.000 2.221 30 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 30 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 30 G C -0.062 174.804 174.900 -0.056 0.000 1.041 30 G CA 0.173 45.189 45.100 -0.140 0.000 0.807 30 G HN 0.371 nan 8.290 nan 0.000 0.502 31 E N -0.419 119.760 120.200 -0.035 0.000 2.235 31 E HA 0.752 5.102 4.350 0.000 0.000 0.265 31 E C 0.286 176.941 176.600 0.092 0.000 0.940 31 E CA -0.252 56.163 56.400 0.024 0.000 0.819 31 E CB 1.744 31.454 29.700 0.017 0.000 1.206 31 E HN 0.430 nan 8.360 nan 0.000 0.409 32 T N -2.215 112.420 114.554 0.135 0.000 2.896 32 T HA 0.709 5.059 4.350 0.000 0.000 0.297 32 T C -0.530 174.313 174.700 0.238 0.000 1.108 32 T CA -0.863 61.374 62.100 0.228 0.000 1.004 32 T CB 1.263 70.254 68.868 0.205 0.000 1.159 32 T HN 0.379 nan 8.240 nan 0.000 0.499 33 V N -2.395 117.729 119.914 0.350 0.000 3.159 33 V HA 1.015 5.135 4.120 0.000 0.000 0.308 33 V C 0.376 176.695 176.094 0.375 0.000 1.190 33 V CA -0.191 62.284 62.300 0.292 0.000 1.037 33 V CB 0.793 32.767 31.823 0.251 0.000 1.060 33 V HN 2.295 nan 8.190 nan 0.000 0.437 34 G N 1.674 110.632 108.800 0.263 0.000 2.758 34 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 34 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 34 G C 0.604 175.631 174.900 0.210 0.000 1.389 34 G CA 0.447 45.749 45.100 0.338 0.000 0.845 34 G HN 2.412 nan 8.290 nan 0.000 0.572 35 S N -0.345 115.465 115.700 0.183 0.000 2.399 35 S HA -0.122 4.348 4.470 0.000 0.000 0.231 35 S C 1.525 176.142 174.600 0.027 0.000 1.022 35 S CA 1.913 60.170 58.200 0.096 0.000 0.983 35 S CB -0.125 63.132 63.200 0.095 0.000 0.803 35 S HN 0.727 nan 8.310 nan 0.000 0.480 36 N N 0.958 119.637 118.700 -0.035 0.000 2.314 36 N HA 0.279 5.019 4.740 0.000 0.000 0.200 36 N C -0.729 174.574 175.510 -0.346 0.000 1.135 36 N CA 0.283 53.177 53.050 -0.259 0.000 0.835 36 N CB 0.225 38.468 38.487 -0.408 0.000 0.989 36 N HN 0.214 nan 8.380 nan 0.000 0.478 37 S N 0.573 116.201 115.700 -0.120 0.000 3.477 37 S HA -0.220 4.250 4.470 0.000 0.000 0.426 37 S C -0.929 173.746 174.600 0.125 0.000 0.874 37 S CA 0.338 58.558 58.200 0.034 0.000 1.341 37 S CB -1.503 61.717 63.200 0.032 0.000 0.917 37 S HN 0.346 nan 8.310 nan 0.000 0.607 38 Y N 1.707 122.245 120.300 0.396 0.000 2.334 38 Y HA 0.515 5.066 4.550 0.000 0.000 0.328 38 Y C -1.580 174.692 175.900 0.620 0.000 1.130 38 Y CA -2.186 56.188 58.100 0.456 0.000 1.163 38 Y CB 0.739 39.360 38.460 0.269 0.000 1.207 38 Y HN 0.160 nan 8.280 nan 0.000 0.471 39 P HA 0.185 nan 4.420 nan 0.000 0.282 39 P C -1.254 176.307 177.300 0.436 0.000 1.249 39 P CA -0.101 63.380 63.100 0.636 0.000 0.806 39 P CB 1.402 33.394 31.700 0.487 0.000 0.984 40 H N -0.910 118.396 119.070 0.394 0.000 2.907 40 H HA 0.633 5.189 4.556 0.000 0.000 0.361 40 H C -0.461 175.049 175.328 0.304 0.000 1.194 40 H CA -1.479 54.745 56.048 0.294 0.000 1.152 40 H CB 0.489 30.336 29.762 0.142 0.000 1.867 40 H HN 0.065 nan 8.280 nan 0.000 0.561 41 K N 0.824 121.497 120.400 0.454 0.000 2.511 41 K HA 0.034 4.354 4.320 0.000 0.000 0.280 41 K C -1.431 175.291 176.600 0.204 0.000 1.008 41 K CA 0.184 56.572 56.287 0.168 0.000 1.050 41 K CB -0.272 32.282 32.500 0.090 0.000 0.889 41 K HN 0.640 nan 8.250 nan 0.000 0.484 42 Y N 5.174 125.418 120.300 -0.094 0.000 2.369 42 Y HA 0.286 4.837 4.550 0.000 0.000 0.337 42 Y C 0.326 176.166 175.900 -0.100 0.000 0.961 42 Y CA -0.536 57.522 58.100 -0.071 0.000 1.186 42 Y CB 0.719 39.102 38.460 -0.129 0.000 1.139 42 Y HN 0.750 nan 8.280 nan 0.000 0.494 43 N N 3.815 122.090 118.700 -0.708 0.000 2.457 43 N HA -0.147 4.593 4.740 0.000 0.000 0.180 43 N C 0.066 175.131 175.510 -0.743 0.000 1.050 43 N CA 0.865 53.479 53.050 -0.727 0.000 0.906 43 N CB -0.176 37.701 38.487 -1.016 0.000 0.968 43 N HN 0.768 nan 8.380 nan 0.000 0.445 44 N N -0.138 117.870 118.700 -1.154 0.000 2.756 44 N HA -0.209 4.531 4.740 0.000 0.000 0.248 44 N C -0.087 175.209 175.510 -0.357 0.000 1.062 44 N CA 0.147 52.840 53.050 -0.594 0.000 0.696 44 N CB -1.592 36.868 38.487 -0.045 0.000 0.946 44 N HN 0.196 nan 8.380 nan 0.000 0.548 45 Y N 0.002 120.133 120.300 -0.283 0.000 2.274 45 Y HA -0.059 4.491 4.550 0.000 0.000 0.290 45 Y C 2.043 177.826 175.900 -0.195 0.000 1.145 45 Y CA 1.330 59.328 58.100 -0.170 0.000 1.203 45 Y CB -0.145 38.250 38.460 -0.108 0.000 0.984 45 Y HN 0.307 nan 8.280 nan 0.000 0.533 46 E N -0.514 119.604 120.200 -0.138 0.000 2.265 46 E HA 0.027 4.377 4.350 0.000 0.000 0.196 46 E C 1.739 178.045 176.600 -0.490 0.000 0.996 46 E CA 0.947 57.108 56.400 -0.398 0.000 0.832 46 E CB -0.474 28.715 29.700 -0.852 0.000 0.756 46 E HN 0.413 nan 8.360 nan 0.000 0.491 47 G N 0.370 108.943 108.800 -0.379 0.000 2.256 47 G HA2 -0.273 3.688 3.960 0.000 0.000 0.272 47 G HA3 -0.273 3.688 3.960 0.000 0.000 0.272 47 G C -0.362 174.354 174.900 -0.308 0.000 1.076 47 G CA -0.244 44.697 45.100 -0.265 0.000 0.882 47 G HN 0.096 nan 8.290 nan 0.000 0.497 48 F N 0.243 119.988 119.950 -0.341 0.000 2.471 48 F HA 0.368 4.895 4.527 0.000 0.000 0.353 48 F C 1.018 176.405 175.800 -0.689 0.000 1.113 48 F CA -0.913 56.736 58.000 -0.585 0.000 1.262 48 F CB 0.866 39.267 39.000 -0.998 0.000 1.146 48 F HN 0.140 nan 8.300 nan 0.000 0.578 49 D N 3.019 123.291 120.400 -0.214 0.000 2.483 49 D HA 0.180 4.820 4.640 0.000 0.000 0.220 49 D C -0.865 175.396 176.300 -0.065 0.000 1.173 49 D CA -0.068 53.860 54.000 -0.120 0.000 0.964 49 D CB -0.402 40.387 40.800 -0.017 0.000 1.046 49 D HN 0.026 nan 8.370 nan 0.000 0.517 50 F N 1.067 121.051 119.950 0.055 0.000 2.389 50 F HA 0.194 4.721 4.527 0.000 0.000 0.337 50 F C 1.881 177.720 175.800 0.065 0.000 1.112 50 F CA -0.947 57.061 58.000 0.014 0.000 1.192 50 F CB 1.453 40.403 39.000 -0.084 0.000 1.185 50 F HN 0.183 nan 8.300 nan 0.000 0.552 51 S N 0.265 116.124 115.700 0.265 0.000 2.528 51 S HA 0.110 4.580 4.470 0.000 0.000 0.219 51 S C 0.296 174.986 174.600 0.150 0.000 0.985 51 S CA 0.026 58.322 58.200 0.161 0.000 0.914 51 S CB -0.186 63.078 63.200 0.106 0.000 0.776 51 S HN 0.404 nan 8.310 nan 0.000 0.526 52 V N 0.017 120.048 119.914 0.195 0.000 2.919 52 V HA 0.814 4.934 4.120 0.000 0.000 0.316 52 V C 0.016 176.265 176.094 0.259 0.000 1.077 52 V CA -1.219 61.183 62.300 0.169 0.000 0.977 52 V CB 1.688 33.581 31.823 0.117 0.000 1.039 52 V HN 0.190 nan 8.190 nan 0.000 0.441 53 S N 1.905 117.682 115.700 0.128 0.000 2.632 53 S HA 0.591 5.061 4.470 0.000 0.000 0.271 53 S C 0.405 174.839 174.600 -0.277 0.000 1.260 53 S CA 0.086 58.300 58.200 0.023 0.000 1.010 53 S CB 1.124 64.319 63.200 -0.007 0.000 0.965 53 S HN 1.883 nan 8.310 nan 0.000 0.534 54 S N 1.230 116.591 115.700 -0.566 0.000 2.634 54 S HA 0.513 4.983 4.470 0.000 0.000 0.261 54 S C -2.331 172.006 174.600 -0.438 0.000 1.271 54 S CA -1.048 56.556 58.200 -0.993 0.000 0.985 54 S CB -0.703 62.015 63.200 -0.803 0.000 0.968 54 S HN 0.793 nan 8.310 nan 0.000 0.568 55 P HA 0.275 nan 4.420 nan 0.000 0.274 55 P C -1.350 175.503 177.300 -0.745 0.000 1.231 55 P CA -0.198 62.571 63.100 -0.552 0.000 0.790 55 P CB 0.110 31.586 31.700 -0.374 0.000 0.951 56 Y N 0.212 120.231 120.300 -0.468 0.000 2.496 56 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 56 Y C 0.059 175.446 175.900 -0.856 0.000 1.140 56 Y CA -0.263 57.550 58.100 -0.479 0.000 1.166 56 Y CB 1.360 39.744 38.460 -0.127 0.000 1.249 56 Y HN 0.279 nan 8.280 nan 0.000 0.479 57 Y N -0.396 119.715 120.300 -0.315 0.000 2.492 57 Y HA 0.388 4.938 4.550 0.000 0.000 0.346 57 Y C -0.519 174.999 175.900 -0.637 0.000 0.997 57 Y CA -1.529 56.262 58.100 -0.514 0.000 1.025 57 Y CB 1.909 39.855 38.460 -0.856 0.000 1.263 57 Y HN 0.547 nan 8.280 nan 0.000 0.454 58 E N 2.791 122.852 120.200 -0.232 0.000 2.202 58 E HA 0.427 4.777 4.350 0.000 0.000 0.272 58 E C -1.447 175.153 176.600 0.000 0.000 0.951 58 E CA -0.848 55.402 56.400 -0.249 0.000 0.813 58 E CB 2.744 32.284 29.700 -0.267 0.000 1.151 58 E HN 0.702 nan 8.360 nan 0.000 0.398 59 W N 3.372 124.524 121.300 -0.246 0.000 3.274 59 W HA 0.326 4.986 4.660 0.000 0.000 0.327 59 W C -3.133 173.154 176.519 -0.388 0.000 1.172 59 W CA -2.349 54.873 57.345 -0.206 0.000 1.217 59 W CB 2.078 31.610 29.460 0.119 0.000 1.376 59 W HN 0.423 nan 8.180 nan 0.000 0.507 60 P HA 0.197 nan 4.420 nan 0.000 0.271 60 P C -0.645 176.217 177.300 -0.731 0.000 1.216 60 P CA 0.296 62.767 63.100 -1.049 0.000 0.776 60 P CB 1.190 31.975 31.700 -1.524 0.000 0.881 61 I N 3.370 123.679 120.570 -0.435 0.000 2.436 61 I HA 0.333 4.503 4.170 0.000 0.000 0.289 61 I C -1.203 174.813 176.117 -0.169 0.000 1.010 61 I CA -1.074 60.039 61.300 -0.311 0.000 1.098 61 I CB 0.824 38.526 38.000 -0.495 0.000 1.266 61 I HN 0.102 nan 8.210 nan 0.000 0.434 62 L N 6.690 127.901 121.223 -0.020 0.000 2.289 62 L HA 0.357 4.697 4.340 0.000 0.000 0.285 62 L C 1.483 178.509 176.870 0.260 0.000 1.049 62 L CA -0.450 54.452 54.840 0.103 0.000 0.804 62 L CB 1.820 43.928 42.059 0.082 0.000 1.195 62 L HN 0.760 nan 8.230 nan 0.000 0.428 63 S N -0.353 115.495 115.700 0.247 0.000 2.442 63 S HA -0.169 4.301 4.470 0.000 0.000 0.236 63 S C 1.778 176.424 174.600 0.078 0.000 1.007 63 S CA 0.998 59.281 58.200 0.138 0.000 0.965 63 S CB -0.297 62.908 63.200 0.009 0.000 0.773 63 S HN 0.816 nan 8.310 nan 0.000 0.504 64 S N 0.685 116.436 115.700 0.085 0.000 2.453 64 S HA 0.353 4.823 4.470 0.000 0.000 0.231 64 S C 1.808 176.449 174.600 0.069 0.000 1.005 64 S CA 0.794 59.029 58.200 0.058 0.000 0.949 64 S CB -0.791 62.440 63.200 0.052 0.000 0.774 64 S HN 1.479 nan 8.310 nan 0.000 0.510 65 G N 0.717 109.579 108.800 0.104 0.000 2.213 65 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 65 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 65 G C -0.407 174.544 174.900 0.086 0.000 0.992 65 G CA 0.023 45.184 45.100 0.101 0.000 0.632 65 G HN 0.541 nan 8.290 nan 0.000 0.511 66 D N 0.552 120.999 120.400 0.078 0.000 2.372 66 D HA 0.454 5.095 4.640 0.000 0.000 0.243 66 D C 0.768 177.124 176.300 0.094 0.000 1.121 66 D CA -0.081 53.962 54.000 0.071 0.000 0.898 66 D CB 1.850 42.683 40.800 0.055 0.000 1.202 66 D HN 0.131 nan 8.370 nan 0.000 0.428 67 V N 2.389 122.368 119.914 0.107 0.000 2.583 67 V HA -0.029 4.091 4.120 0.000 0.000 0.287 67 V C 0.052 176.253 176.094 0.178 0.000 1.051 67 V CA -0.577 61.828 62.300 0.175 0.000 1.010 67 V CB 0.603 32.538 31.823 0.186 0.000 0.988 67 V HN 0.393 nan 8.190 nan 0.000 0.478 68 Y N 4.066 124.394 120.300 0.046 0.000 2.620 68 Y HA 0.172 4.723 4.550 0.000 0.000 0.330 68 Y C 1.221 177.162 175.900 0.069 0.000 1.186 68 Y CA 0.675 58.701 58.100 -0.124 0.000 1.467 68 Y CB 1.009 39.072 38.460 -0.661 0.000 1.262 68 Y HN 0.706 nan 8.280 nan 0.000 0.550 69 S N 2.160 117.508 115.700 -0.588 0.000 3.009 69 S HA 0.422 4.892 4.470 0.000 0.000 0.254 69 S C 0.779 175.094 174.600 -0.475 0.000 1.004 69 S CA -0.031 57.973 58.200 -0.327 0.000 1.119 69 S CB 0.165 63.295 63.200 -0.116 0.000 1.075 69 S HN 1.524 nan 8.310 nan 0.000 0.618 70 G N 0.056 108.197 108.800 -1.099 0.000 2.205 70 G HA2 -0.000 3.960 3.960 0.000 0.000 0.180 70 G HA3 -0.000 3.960 3.960 0.000 0.000 0.180 70 G C 0.594 175.324 174.900 -0.284 0.000 1.004 70 G CA -0.102 44.700 45.100 -0.495 0.000 0.670 70 G HN 0.970 nan 8.290 nan 0.000 0.496 71 G N 0.255 108.816 108.800 -0.399 0.000 2.624 71 G HA2 0.463 4.423 3.960 0.000 0.000 0.217 71 G HA3 0.463 4.423 3.960 0.000 0.000 0.217 71 G C 0.516 175.536 174.900 0.200 0.000 1.506 71 G CA 0.731 45.802 45.100 -0.048 0.000 1.072 71 G HN 0.985 nan 8.290 nan 0.000 0.568 72 S N 1.314 117.119 115.700 0.174 0.000 2.488 72 S HA 0.268 4.738 4.470 0.000 0.000 0.278 72 S C -0.511 174.230 174.600 0.235 0.000 1.259 72 S CA -0.995 57.316 58.200 0.185 0.000 1.061 72 S CB 1.134 64.397 63.200 0.105 0.000 0.910 72 S HN 0.381 nan 8.310 nan 0.000 0.491 73 P HA 0.126 nan 4.420 nan 0.000 0.221 73 P C 0.940 178.165 177.300 -0.125 0.000 1.150 73 P CA 1.005 64.001 63.100 -0.174 0.000 0.800 73 P CB -0.502 31.070 31.700 -0.214 0.000 0.787 74 G N 0.100 108.902 108.800 0.004 0.000 2.693 74 G HA2 -0.110 3.850 3.960 0.000 0.000 0.226 74 G HA3 -0.110 3.850 3.960 0.000 0.000 0.226 74 G C 0.814 175.757 174.900 0.072 0.000 1.354 74 G CA 0.007 45.125 45.100 0.031 0.000 0.873 74 G HN 0.405 nan 8.290 nan 0.000 0.562 75 A N -0.879 122.004 122.820 0.105 0.000 2.147 75 A HA 0.424 4.744 4.320 0.000 0.000 0.211 75 A C 0.708 178.384 177.584 0.154 0.000 1.160 75 A CA 1.560 53.715 52.037 0.196 0.000 0.781 75 A CB 0.058 19.167 19.000 0.182 0.000 0.842 75 A HN 0.643 nan 8.150 nan 0.000 0.475 76 D N 0.729 121.165 120.400 0.060 0.000 2.175 76 D HA 0.541 5.181 4.640 0.000 0.000 0.248 76 D C -0.126 176.070 176.300 -0.174 0.000 1.047 76 D CA -0.034 53.958 54.000 -0.015 0.000 0.883 76 D CB 1.026 41.853 40.800 0.045 0.000 1.180 76 D HN 0.052 nan 8.370 nan 0.000 0.438 77 R N 0.407 120.759 120.500 -0.246 0.000 2.725 77 R HA 0.510 4.850 4.340 0.000 0.000 0.277 77 R C -0.771 175.297 176.300 -0.386 0.000 0.987 77 R CA -0.988 54.898 56.100 -0.356 0.000 0.901 77 R CB 1.824 31.866 30.300 -0.431 0.000 1.207 77 R HN 0.335 nan 8.270 nan 0.000 0.463 78 V N -0.938 118.798 119.914 -0.297 0.000 2.483 78 V HA 0.694 4.815 4.120 0.000 0.000 0.295 78 V C -0.051 175.895 176.094 -0.248 0.000 1.035 78 V CA -0.811 61.329 62.300 -0.266 0.000 0.896 78 V CB 1.921 33.669 31.823 -0.125 0.000 0.986 78 V HN 0.352 nan 8.190 nan 0.000 0.447 79 V N 6.274 125.959 119.914 -0.381 0.000 2.384 79 V HA 0.677 4.797 4.120 0.000 0.000 0.287 79 V C -0.260 175.654 176.094 -0.300 0.000 1.020 79 V CA -0.266 61.740 62.300 -0.490 0.000 0.850 79 V CB 0.827 32.165 31.823 -0.809 0.000 0.987 79 V HN 0.976 nan 8.190 nan 0.000 0.436 80 F N 2.932 122.798 119.950 -0.141 0.000 2.620 80 F HA 0.881 5.408 4.527 0.000 0.000 0.320 80 F C -0.255 175.609 175.800 0.107 0.000 1.069 80 F CA -1.144 56.816 58.000 -0.067 0.000 0.953 80 F CB 1.328 40.286 39.000 -0.070 0.000 1.322 80 F HN 0.484 nan 8.300 nan 0.000 0.479 81 N N -0.332 118.567 118.700 0.330 0.000 2.725 81 N HA 0.260 5.000 4.740 0.000 0.000 0.312 81 N C 0.482 176.236 175.510 0.406 0.000 1.295 81 N CA -0.428 52.780 53.050 0.264 0.000 0.914 81 N CB 0.234 38.784 38.487 0.104 0.000 1.177 81 N HN 0.753 nan 8.380 nan 0.000 0.601 82 E N -0.606 119.785 120.200 0.318 0.000 2.160 82 E HA -0.099 4.251 4.350 0.000 0.000 0.195 82 E C 0.300 177.104 176.600 0.341 0.000 0.991 82 E CA 1.473 58.101 56.400 0.380 0.000 0.810 82 E CB -0.465 29.398 29.700 0.271 0.000 0.742 82 E HN 0.701 nan 8.360 nan 0.000 0.466 83 N N 0.121 118.917 118.700 0.159 0.000 2.314 83 N HA 0.010 4.750 4.740 0.000 0.000 0.200 83 N C -0.253 175.147 175.510 -0.183 0.000 1.135 83 N CA 0.271 53.341 53.050 0.033 0.000 0.835 83 N CB 0.208 38.705 38.487 0.017 0.000 0.989 83 N HN 0.051 nan 8.380 nan 0.000 0.478 84 N N 1.360 119.870 118.700 -0.316 0.000 2.754 84 N HA -0.209 4.531 4.740 0.000 0.000 0.248 84 N C -1.244 174.088 175.510 -0.297 0.000 1.093 84 N CA 0.691 53.338 53.050 -0.672 0.000 0.699 84 N CB -1.157 36.521 38.487 -1.348 0.000 1.016 84 N HN 0.442 nan 8.380 nan 0.000 0.552 85 Q N 0.191 119.932 119.800 -0.098 0.000 2.257 85 Q HA 0.384 4.724 4.340 0.000 0.000 0.255 85 Q C -0.107 175.879 176.000 -0.024 0.000 0.920 85 Q CA -0.944 54.824 55.803 -0.057 0.000 0.927 85 Q CB 1.454 30.183 28.738 -0.015 0.000 1.229 85 Q HN 0.321 nan 8.270 nan 0.000 0.433 86 L N 2.378 123.564 121.223 -0.063 0.000 2.433 86 L HA 0.159 4.499 4.340 0.000 0.000 0.275 86 L C 0.469 177.240 176.870 -0.165 0.000 1.128 86 L CA 0.660 55.442 54.840 -0.096 0.000 0.875 86 L CB 0.532 42.529 42.059 -0.103 0.000 1.171 86 L HN 0.839 nan 8.230 nan 0.000 0.463 87 A N 3.846 126.472 122.820 -0.325 0.000 1.878 87 A HA 0.619 4.939 4.320 0.000 0.000 0.213 87 A C 1.000 178.143 177.584 -0.736 0.000 1.192 87 A CA 0.968 52.597 52.037 -0.680 0.000 0.619 87 A CB -0.525 17.718 19.000 -1.261 0.000 0.837 87 A HN 0.977 nan 8.150 nan 0.000 0.446 88 G N -2.829 105.591 108.800 -0.634 0.000 2.320 88 G HA2 0.448 4.408 3.960 0.000 0.000 0.296 88 G HA3 0.448 4.408 3.960 0.000 0.000 0.296 88 G C -1.867 172.757 174.900 -0.459 0.000 1.306 88 G CA 0.043 44.889 45.100 -0.424 0.000 0.836 88 G HN 0.573 nan 8.290 nan 0.000 0.517 89 V N 1.209 120.880 119.914 -0.406 0.000 2.483 89 V HA 0.674 4.794 4.120 0.000 0.000 0.297 89 V C 0.245 176.139 176.094 -0.333 0.000 1.027 89 V CA -0.529 61.506 62.300 -0.443 0.000 0.855 89 V CB 0.924 32.384 31.823 -0.606 0.000 0.995 89 V HN 0.910 nan 8.190 nan 0.000 0.424 90 I N 1.496 121.845 120.570 -0.369 0.000 3.067 90 I HA 0.979 5.149 4.170 0.000 0.000 0.312 90 I C -0.425 175.628 176.117 -0.108 0.000 1.073 90 I CA -0.547 60.583 61.300 -0.283 0.000 1.016 90 I CB 2.646 40.367 38.000 -0.465 0.000 1.227 90 I HN 0.568 nan 8.210 nan 0.000 0.456 91 T N -0.617 114.012 114.554 0.124 0.000 2.889 91 T HA 0.372 4.722 4.350 0.000 0.000 0.315 91 T C 0.050 174.906 174.700 0.260 0.000 1.291 91 T CA -0.401 61.820 62.100 0.202 0.000 1.028 91 T CB 1.291 70.240 68.868 0.136 0.000 1.235 91 T HN 0.732 nan 8.240 nan 0.000 0.491 92 H N 1.529 120.724 119.070 0.207 0.000 2.535 92 H HA 0.212 4.768 4.556 0.000 0.000 0.273 92 H C 0.660 176.012 175.328 0.040 0.000 0.983 92 H CA 0.489 56.540 56.048 0.005 0.000 1.238 92 H CB 0.401 30.105 29.762 -0.096 0.000 1.412 92 H HN 0.526 nan 8.280 nan 0.000 0.562 93 Q N 0.120 120.028 119.800 0.180 0.000 2.274 93 Q HA 0.175 4.516 4.340 0.000 0.000 0.280 93 Q C 0.977 177.041 176.000 0.106 0.000 1.047 93 Q CA 0.702 56.577 55.803 0.120 0.000 0.907 93 Q CB 0.595 29.394 28.738 0.102 0.000 1.171 93 Q HN 0.549 nan 8.270 nan 0.000 0.381 94 G N 1.328 110.176 108.800 0.081 0.000 2.179 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 94 G C 0.180 175.128 174.900 0.080 0.000 0.977 94 G CA 0.037 45.181 45.100 0.072 0.000 0.641 94 G HN 0.855 nan 8.290 nan 0.000 0.533 95 A N -0.412 122.465 122.820 0.095 0.000 2.269 95 A HA 0.879 5.199 4.320 0.000 0.000 0.319 95 A C 0.561 178.181 177.584 0.060 0.000 1.110 95 A CA 0.785 52.880 52.037 0.097 0.000 0.847 95 A CB 1.345 20.428 19.000 0.138 0.000 1.161 95 A HN 1.500 nan 8.150 nan 0.000 0.497 96 S N -0.315 115.414 115.700 0.048 0.000 2.585 96 S HA 0.557 5.027 4.470 0.000 0.000 0.277 96 S C 1.086 175.688 174.600 0.003 0.000 1.241 96 S CA 0.620 58.832 58.200 0.020 0.000 1.041 96 S CB 0.196 63.406 63.200 0.018 0.000 0.987 96 S HN 2.508 nan 8.310 nan 0.000 0.512 97 G N 4.218 113.006 108.800 -0.020 0.000 2.652 97 G HA2 -0.313 3.647 3.960 0.000 0.000 0.318 97 G HA3 -0.313 3.647 3.960 0.000 0.000 0.318 97 G C 0.292 175.140 174.900 -0.086 0.000 1.295 97 G CA 0.585 45.658 45.100 -0.045 0.000 0.999 97 G HN 0.783 nan 8.290 nan 0.000 0.548 98 N N 2.347 120.997 118.700 -0.083 0.000 2.327 98 N HA 0.104 4.844 4.740 0.000 0.000 0.231 98 N C 0.484 175.973 175.510 -0.035 0.000 1.130 98 N CA 0.182 53.150 53.050 -0.137 0.000 0.845 98 N CB -0.241 38.192 38.487 -0.089 0.000 1.073 98 N HN 0.550 nan 8.380 nan 0.000 0.496 99 N N -0.503 118.201 118.700 0.007 0.000 2.379 99 N HA 0.354 5.094 4.740 0.000 0.000 0.260 99 N C -0.808 174.702 175.510 -0.001 0.000 1.254 99 N CA -0.117 52.966 53.050 0.056 0.000 0.958 99 N CB 0.698 39.237 38.487 0.086 0.000 1.208 99 N HN -0.098 nan 8.380 nan 0.000 0.532 100 F N -0.076 120.011 119.950 0.228 0.000 2.579 100 F HA 0.570 5.097 4.527 0.000 0.000 0.324 100 F C -0.051 175.941 175.800 0.320 0.000 1.058 100 F CA -0.852 57.273 58.000 0.209 0.000 0.944 100 F CB 1.497 40.647 39.000 0.250 0.000 1.245 100 F HN 0.071 nan 8.300 nan 0.000 0.477 101 V N -2.104 118.108 119.914 0.497 0.000 2.962 101 V HA 0.941 5.061 4.120 0.000 0.000 0.313 101 V C -0.460 175.752 176.094 0.197 0.000 1.099 101 V CA -1.032 61.509 62.300 0.401 0.000 0.971 101 V CB 0.673 32.635 31.823 0.232 0.000 1.028 101 V HN 0.906 nan 8.190 nan 0.000 0.430 102 E N 0.816 121.012 120.200 -0.006 0.000 2.366 102 E HA 0.484 4.834 4.350 0.000 0.000 0.266 102 E C -0.041 176.532 176.600 -0.046 0.000 1.051 102 E CA -0.076 56.187 56.400 -0.228 0.000 0.884 102 E CB 0.838 30.308 29.700 -0.383 0.000 1.006 102 E HN 1.117 nan 8.360 nan 0.000 0.417 103 c N 2.079 120.662 118.600 -0.029 0.000 2.539 103 c HA 0.727 5.297 4.570 0.000 0.000 0.392 103 c C 1.291 175.435 174.090 0.091 0.000 1.269 103 c CA 0.088 56.459 56.329 0.069 0.000 2.250 103 c CB 0.441 43.023 42.510 0.121 0.000 2.584 103 c HN 0.949 nan 8.230 nan 0.000 0.589 104 T N 0.000 114.604 114.554 0.083 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.124 62.100 0.039 0.000 1.349 104 T CB 0.000 68.880 68.868 0.020 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658