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 1i3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGSI 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 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 2 c N 1.230 119.806 118.600 -0.041 0.000 2.452 2 c HA 0.475 5.056 4.570 0.018 0.000 0.379 2 c C 1.244 175.288 174.090 -0.076 0.000 1.275 2 c CA -0.333 55.974 56.329 -0.036 0.000 2.056 2 c CB 0.278 42.773 42.510 -0.026 0.000 2.506 2 c HN 0.865 nan 8.230 nan 0.000 0.560 3 D N 0.056 120.389 120.400 -0.112 0.000 2.194 3 D HA 0.004 4.655 4.640 0.018 0.000 0.204 3 D C -0.352 175.622 176.300 -0.543 0.000 0.964 3 D CA 1.611 55.399 54.000 -0.353 0.000 0.846 3 D CB 0.188 40.727 40.800 -0.435 0.000 0.962 3 D HN 0.686 nan 8.370 nan 0.000 0.490 4 Y N -0.344 119.992 120.300 0.060 0.000 2.346 4 Y HA 0.311 4.869 4.550 0.013 0.000 0.332 4 Y C -0.292 175.660 175.900 0.087 0.000 0.985 4 Y CA -0.831 57.314 58.100 0.075 0.000 1.112 4 Y CB 2.035 40.560 38.460 0.108 0.000 1.170 4 Y HN -0.414 nan 8.280 nan 0.000 0.447 5 T N 2.542 117.200 114.554 0.174 0.000 2.821 5 T HA 0.253 4.614 4.350 0.018 0.000 0.307 5 T C -0.545 174.222 174.700 0.112 0.000 1.034 5 T CA -0.451 61.705 62.100 0.092 0.000 0.953 5 T CB -0.048 68.841 68.868 0.034 0.000 0.968 5 T HN 0.687 nan 8.240 nan 0.000 0.462 6 c N 4.447 123.125 118.600 0.129 0.000 2.225 6 c HA 0.649 5.230 4.570 0.018 0.000 0.437 6 c C 1.831 175.968 174.090 0.078 0.000 1.039 6 c CA -0.034 56.374 56.329 0.131 0.000 1.406 6 c CB -1.899 40.749 42.510 0.230 0.000 1.548 6 c HN 1.272 nan 8.230 nan 0.000 0.515 7 G N 3.001 111.837 108.800 0.059 0.000 2.889 7 G HA2 -0.348 3.623 3.960 0.018 0.000 0.308 7 G HA3 -0.348 3.623 3.960 0.018 0.000 0.308 7 G C 1.432 176.343 174.900 0.018 0.000 1.248 7 G CA 0.773 45.899 45.100 0.043 0.000 0.982 7 G HN 0.479 nan 8.290 nan 0.000 0.571 8 S N 1.349 117.054 115.700 0.008 0.000 2.458 8 S HA 0.160 4.640 4.470 0.018 0.000 0.223 8 S C 0.998 175.563 174.600 -0.059 0.000 1.019 8 S CA 0.475 58.665 58.200 -0.017 0.000 0.937 8 S CB -0.238 62.956 63.200 -0.011 0.000 0.788 8 S HN 0.563 nan 8.310 nan 0.000 0.511 9 N N 0.919 119.572 118.700 -0.079 0.000 2.525 9 N HA 0.157 4.908 4.740 0.018 0.000 0.271 9 N C -0.815 174.484 175.510 -0.351 0.000 1.194 9 N CA 0.121 53.029 53.050 -0.236 0.000 0.964 9 N CB 1.064 39.391 38.487 -0.266 0.000 1.126 9 N HN 0.161 nan 8.380 nan 0.000 0.452 10 c N 3.610 121.909 118.600 -0.502 0.000 2.319 10 c HA 0.572 5.153 4.570 0.018 0.000 0.323 10 c C -1.235 172.540 174.090 -0.525 0.000 1.277 10 c CA -0.553 55.553 56.329 -0.371 0.000 1.517 10 c CB -1.514 40.882 42.510 -0.189 0.000 2.206 10 c HN 0.567 nan 8.230 nan 0.000 0.486 11 Y N 3.331 123.677 120.300 0.076 0.000 2.462 11 Y HA 0.608 5.166 4.550 0.014 0.000 0.346 11 Y C 0.593 176.570 175.900 0.128 0.000 0.976 11 Y CA -0.494 57.670 58.100 0.107 0.000 1.044 11 Y CB 1.907 40.453 38.460 0.142 0.000 1.230 11 Y HN 0.711 nan 8.280 nan 0.000 0.455 12 S N -0.566 115.293 115.700 0.264 0.000 2.681 12 S HA 0.375 4.856 4.470 0.018 0.000 0.299 12 S C 0.666 175.389 174.600 0.205 0.000 1.113 12 S CA -0.514 57.780 58.200 0.156 0.000 1.013 12 S CB 1.636 64.886 63.200 0.083 0.000 1.076 12 S HN 0.591 nan 8.310 nan 0.000 0.534 13 S N 1.364 117.149 115.700 0.142 0.000 2.387 13 S HA -0.157 4.324 4.470 0.018 0.000 0.230 13 S C 2.045 176.707 174.600 0.105 0.000 1.035 13 S CA 1.664 59.961 58.200 0.161 0.000 1.014 13 S CB -0.741 62.508 63.200 0.081 0.000 0.836 13 S HN 0.824 nan 8.310 nan 0.000 0.466 14 S N 1.342 117.089 115.700 0.078 0.000 2.383 14 S HA -0.181 4.300 4.470 0.018 0.000 0.229 14 S C 1.494 176.129 174.600 0.059 0.000 1.030 14 S CA 1.466 59.699 58.200 0.054 0.000 1.002 14 S CB -0.458 62.770 63.200 0.046 0.000 0.829 14 S HN 0.445 nan 8.310 nan 0.000 0.467 15 D N 0.483 120.941 120.400 0.097 0.000 2.149 15 D HA -0.028 4.623 4.640 0.018 0.000 0.201 15 D C 2.106 178.413 176.300 0.011 0.000 0.972 15 D CA 0.965 55.022 54.000 0.095 0.000 0.835 15 D CB -0.391 40.544 40.800 0.224 0.000 0.966 15 D HN 0.322 nan 8.370 nan 0.000 0.476 16 V N 0.920 120.838 119.914 0.006 0.000 2.307 16 V HA -0.187 3.944 4.120 0.018 0.000 0.245 16 V C 2.514 178.563 176.094 -0.074 0.000 1.045 16 V CA 1.538 63.784 62.300 -0.090 0.000 1.024 16 V CB -0.394 31.395 31.823 -0.058 0.000 0.651 16 V HN 0.125 nan 8.190 nan 0.000 0.449 17 S N -0.419 115.261 115.700 -0.034 0.000 2.368 17 S HA -0.180 4.301 4.470 0.018 0.000 0.224 17 S C 2.092 176.652 174.600 -0.066 0.000 1.029 17 S CA 1.853 60.017 58.200 -0.060 0.000 0.988 17 S CB -0.399 62.779 63.200 -0.036 0.000 0.838 17 S HN 0.658 nan 8.310 nan 0.000 0.462 18 T N 2.401 116.939 114.554 -0.026 0.000 2.746 18 T HA -0.048 4.313 4.350 0.018 0.000 0.267 18 T C 2.103 176.809 174.700 0.011 0.000 1.039 18 T CA 1.291 63.387 62.100 -0.008 0.000 1.142 18 T CB -0.443 68.438 68.868 0.022 0.000 0.866 18 T HN 0.458 nan 8.240 nan 0.000 0.444 19 A N 0.976 123.817 122.820 0.035 0.000 1.929 19 A HA -0.097 4.234 4.320 0.018 0.000 0.216 19 A C 2.261 179.898 177.584 0.087 0.000 1.176 19 A CA 1.627 53.761 52.037 0.161 0.000 0.628 19 A CB -0.636 18.432 19.000 0.113 0.000 0.816 19 A HN 0.563 nan 8.150 nan 0.000 0.444 20 Q N -0.336 119.407 119.800 -0.096 0.000 2.079 20 Q HA -0.112 4.239 4.340 0.018 0.000 0.200 20 Q C 2.117 177.811 176.000 -0.510 0.000 0.974 20 Q CA 1.510 57.097 55.803 -0.359 0.000 0.840 20 Q CB -0.352 28.187 28.738 -0.332 0.000 0.898 20 Q HN 0.569 nan 8.270 nan 0.000 0.430 21 A N 0.492 123.134 122.820 -0.295 0.000 2.024 21 A HA -0.097 4.234 4.320 0.018 0.000 0.220 21 A C 2.139 179.579 177.584 -0.241 0.000 1.164 21 A CA 1.620 53.517 52.037 -0.234 0.000 0.643 21 A CB -0.656 18.263 19.000 -0.134 0.000 0.806 21 A HN 0.560 nan 8.150 nan 0.000 0.451 22 A N -0.893 121.766 122.820 -0.269 0.000 1.935 22 A HA 0.312 4.642 4.320 0.018 0.000 0.214 22 A C 2.302 179.423 177.584 -0.771 0.000 1.178 22 A CA 1.403 53.256 52.037 -0.306 0.000 0.640 22 A CB -0.991 18.006 19.000 -0.006 0.000 0.825 22 A HN 0.625 nan 8.150 nan 0.000 0.447 23 G N -1.868 106.190 108.800 -1.237 0.000 2.403 23 G HA2 -0.187 3.784 3.960 0.018 0.000 0.216 23 G HA3 -0.187 3.784 3.960 0.018 0.000 0.216 23 G C 1.502 176.108 174.900 -0.490 0.000 1.154 23 G CA 1.137 45.398 45.100 -1.397 0.000 0.784 23 G HN 0.498 nan 8.290 nan 0.000 0.538 24 Y N 1.338 121.205 120.300 -0.721 0.000 2.263 24 Y HA -0.034 4.527 4.550 0.018 0.000 0.292 24 Y C 3.013 178.783 175.900 -0.217 0.000 1.130 24 Y CA 1.817 59.673 58.100 -0.407 0.000 1.179 24 Y CB -0.175 37.959 38.460 -0.543 0.000 0.998 24 Y HN 0.141 nan 8.280 nan 0.000 0.532 25 K N 0.463 120.717 120.400 -0.244 0.000 2.026 25 K HA -0.121 4.210 4.320 0.018 0.000 0.208 25 K C 2.196 178.646 176.600 -0.250 0.000 1.048 25 K CA 1.645 57.796 56.287 -0.227 0.000 0.929 25 K CB -1.004 31.401 32.500 -0.159 0.000 0.713 25 K HN 0.594 nan 8.250 nan 0.000 0.439 26 L N -0.043 121.026 121.223 -0.256 0.000 2.079 26 L HA -0.153 4.198 4.340 0.018 0.000 0.210 26 L C 2.831 179.609 176.870 -0.153 0.000 1.081 26 L CA 2.231 56.963 54.840 -0.180 0.000 0.752 26 L CB -0.588 41.358 42.059 -0.189 0.000 0.896 26 L HN 0.544 nan 8.230 nan 0.000 0.433 27 H N 0.161 119.060 119.070 -0.285 0.000 2.326 27 H HA -0.160 4.408 4.556 0.019 0.000 0.301 27 H C 2.118 177.224 175.328 -0.370 0.000 1.081 27 H CA 1.803 57.655 56.048 -0.326 0.000 1.334 27 H CB 0.100 29.618 29.762 -0.406 0.000 1.385 27 H HN 0.252 nan 8.280 nan 0.000 0.504 28 E N -0.326 119.471 120.200 -0.671 0.000 2.110 28 E HA -0.147 4.214 4.350 0.018 0.000 0.193 28 E C 1.264 177.634 176.600 -0.383 0.000 0.988 28 E CA 1.223 57.249 56.400 -0.623 0.000 0.804 28 E CB 0.036 29.404 29.700 -0.552 0.000 0.745 28 E HN 0.612 nan 8.360 nan 0.000 0.458 29 D N -0.754 119.477 120.400 -0.281 0.000 2.347 29 D HA 0.006 4.657 4.640 0.018 0.000 0.215 29 D C 1.021 177.233 176.300 -0.146 0.000 0.976 29 D CA 0.866 54.761 54.000 -0.176 0.000 0.884 29 D CB 0.303 41.027 40.800 -0.126 0.000 0.915 29 D HN 0.297 nan 8.370 nan 0.000 0.526 30 G N 1.271 109.964 108.800 -0.178 0.000 2.198 30 G HA2 -0.294 3.677 3.960 0.018 0.000 0.257 30 G HA3 -0.294 3.677 3.960 0.018 0.000 0.257 30 G C -0.049 174.829 174.900 -0.037 0.000 1.042 30 G CA 0.205 45.239 45.100 -0.110 0.000 0.791 30 G HN 0.364 nan 8.290 nan 0.000 0.502 31 E N -0.421 119.766 120.200 -0.022 0.000 2.281 31 E HA 0.757 5.118 4.350 0.018 0.000 0.262 31 E C 0.140 176.790 176.600 0.084 0.000 0.933 31 E CA -0.289 56.127 56.400 0.026 0.000 0.809 31 E CB 1.759 31.469 29.700 0.016 0.000 1.242 31 E HN 0.435 nan 8.360 nan 0.000 0.418 32 T N -2.144 112.484 114.554 0.125 0.000 2.912 32 T HA 0.606 4.967 4.350 0.018 0.000 0.299 32 T C -0.559 174.281 174.700 0.232 0.000 1.052 32 T CA -0.952 61.275 62.100 0.211 0.000 0.996 32 T CB 1.099 70.082 68.868 0.191 0.000 1.070 32 T HN 0.337 nan 8.240 nan 0.000 0.465 33 V N -1.031 119.101 119.914 0.363 0.000 2.769 33 V HA 1.018 5.149 4.120 0.018 0.000 0.312 33 V C 0.520 176.845 176.094 0.385 0.000 1.061 33 V CA 0.120 62.605 62.300 0.309 0.000 0.931 33 V CB 0.541 32.525 31.823 0.269 0.000 1.010 33 V HN 2.115 nan 8.190 nan 0.000 0.433 34 G N 2.609 111.559 108.800 0.249 0.000 2.707 34 G HA2 -0.093 3.877 3.960 0.018 0.000 0.686 34 G HA3 -0.093 3.877 3.960 0.018 0.000 0.686 34 G C 0.332 175.351 174.900 0.198 0.000 1.315 34 G CA -0.026 45.252 45.100 0.296 0.000 0.832 34 G HN 1.307 nan 8.290 nan 0.000 0.573 35 S N 0.031 115.834 115.700 0.172 0.000 2.399 35 S HA -0.084 4.397 4.470 0.018 0.000 0.231 35 S C 1.923 176.551 174.600 0.045 0.000 1.022 35 S CA 1.594 59.853 58.200 0.099 0.000 0.983 35 S CB -0.187 63.071 63.200 0.096 0.000 0.803 35 S HN 0.588 nan 8.310 nan 0.000 0.480 36 N N 1.286 119.991 118.700 0.009 0.000 2.314 36 N HA 0.182 4.933 4.740 0.018 0.000 0.200 36 N C -0.440 174.898 175.510 -0.286 0.000 1.135 36 N CA 0.086 53.038 53.050 -0.164 0.000 0.835 36 N CB 0.176 38.523 38.487 -0.233 0.000 0.989 36 N HN 0.027 nan 8.380 nan 0.000 0.478 37 S N 0.940 116.581 115.700 -0.099 0.000 3.430 37 S HA -0.221 4.260 4.470 0.018 0.000 0.442 37 S C -0.814 173.803 174.600 0.027 0.000 0.845 37 S CA 0.330 58.541 58.200 0.017 0.000 1.357 37 S CB -1.375 61.846 63.200 0.036 0.000 0.925 37 S HN 0.295 nan 8.310 nan 0.000 0.642 38 Y N 2.575 123.102 120.300 0.378 0.000 2.361 38 Y HA 0.529 5.090 4.550 0.019 0.000 0.332 38 Y C -1.527 174.731 175.900 0.596 0.000 1.101 38 Y CA -2.107 56.271 58.100 0.463 0.000 1.137 38 Y CB 1.019 39.694 38.460 0.359 0.000 1.207 38 Y HN 0.213 nan 8.280 nan 0.000 0.463 39 P HA 0.212 nan 4.420 nan 0.000 0.281 39 P C -1.161 176.392 177.300 0.421 0.000 1.264 39 P CA -0.121 63.370 63.100 0.652 0.000 0.824 39 P CB 1.808 33.789 31.700 0.470 0.000 1.092 40 H N -2.308 116.993 119.070 0.386 0.000 2.946 40 H HA 0.381 4.947 4.556 0.018 0.000 0.365 40 H C -0.859 174.623 175.328 0.257 0.000 1.197 40 H CA -1.004 55.206 56.048 0.270 0.000 1.131 40 H CB 0.978 30.809 29.762 0.114 0.000 1.849 40 H HN 0.184 nan 8.280 nan 0.000 0.555 41 K N 1.387 122.030 120.400 0.404 0.000 2.484 41 K HA -0.050 4.281 4.320 0.018 0.000 0.280 41 K C -1.381 175.327 176.600 0.181 0.000 1.013 41 K CA 0.015 56.336 56.287 0.056 0.000 1.029 41 K CB -0.933 31.550 32.500 -0.028 0.000 0.902 41 K HN 0.521 nan 8.250 nan 0.000 0.481 42 Y N 4.247 124.479 120.300 -0.113 0.000 2.417 42 Y HA 0.311 4.871 4.550 0.017 0.000 0.336 42 Y C 0.701 176.573 175.900 -0.046 0.000 0.961 42 Y CA -0.814 57.253 58.100 -0.054 0.000 1.215 42 Y CB 0.564 38.962 38.460 -0.103 0.000 1.120 42 Y HN 0.873 nan 8.280 nan 0.000 0.499 43 N N 3.335 121.699 118.700 -0.559 0.000 2.459 43 N HA -0.139 4.612 4.740 0.018 0.000 0.181 43 N C -0.073 175.135 175.510 -0.504 0.000 1.046 43 N CA 0.790 53.569 53.050 -0.453 0.000 0.904 43 N CB -0.114 38.161 38.487 -0.354 0.000 0.964 43 N HN 0.630 nan 8.380 nan 0.000 0.444 44 N N -0.565 117.470 118.700 -1.109 0.000 2.708 44 N HA -0.215 4.536 4.740 0.018 0.000 0.255 44 N C -0.471 174.881 175.510 -0.263 0.000 1.046 44 N CA 0.191 52.839 53.050 -0.670 0.000 0.715 44 N CB -1.419 37.032 38.487 -0.060 0.000 0.895 44 N HN 0.263 nan 8.380 nan 0.000 0.545 45 Y N 0.219 120.369 120.300 -0.250 0.000 2.224 45 Y HA -0.090 4.470 4.550 0.017 0.000 0.289 45 Y C 2.083 177.871 175.900 -0.187 0.000 1.146 45 Y CA 1.388 59.399 58.100 -0.149 0.000 1.182 45 Y CB -0.360 38.055 38.460 -0.075 0.000 0.983 45 Y HN 0.317 nan 8.280 nan 0.000 0.524 46 E N -0.347 119.778 120.200 -0.126 0.000 2.118 46 E HA -0.042 4.319 4.350 0.018 0.000 0.195 46 E C 1.804 178.117 176.600 -0.478 0.000 0.992 46 E CA 1.256 57.412 56.400 -0.407 0.000 0.804 46 E CB -0.597 28.523 29.700 -0.967 0.000 0.741 46 E HN 0.452 nan 8.360 nan 0.000 0.458 47 G N -0.060 108.492 108.800 -0.415 0.000 2.248 47 G HA2 -0.254 3.717 3.960 0.018 0.000 0.252 47 G HA3 -0.254 3.717 3.960 0.018 0.000 0.252 47 G C -0.350 174.356 174.900 -0.324 0.000 1.085 47 G CA -0.265 44.672 45.100 -0.271 0.000 0.845 47 G HN 0.082 nan 8.290 nan 0.000 0.494 48 F N 0.219 119.974 119.950 -0.325 0.000 2.459 48 F HA 0.432 4.967 4.527 0.013 0.000 0.346 48 F C 1.325 176.741 175.800 -0.640 0.000 1.128 48 F CA 0.058 57.707 58.000 -0.584 0.000 1.268 48 F CB 0.514 38.864 39.000 -1.083 0.000 1.161 48 F HN 0.300 nan 8.300 nan 0.000 0.583 49 D N 3.888 124.156 120.400 -0.220 0.000 2.896 49 D HA 0.317 4.968 4.640 0.018 0.000 0.240 49 D C -0.192 176.074 176.300 -0.058 0.000 1.193 49 D CA -0.412 53.521 54.000 -0.112 0.000 0.983 49 D CB -1.227 39.560 40.800 -0.022 0.000 1.074 49 D HN 0.201 nan 8.370 nan 0.000 0.496 50 F N 0.826 120.817 119.950 0.067 0.000 2.563 50 F HA 0.182 4.720 4.527 0.018 0.000 0.363 50 F C 2.203 178.046 175.800 0.072 0.000 1.123 50 F CA -0.184 57.825 58.000 0.015 0.000 1.307 50 F CB 1.374 40.306 39.000 -0.115 0.000 1.115 50 F HN 0.251 nan 8.300 nan 0.000 0.592 51 S N 0.606 116.472 115.700 0.277 0.000 2.548 51 S HA 0.210 4.691 4.470 0.018 0.000 0.215 51 S C 0.179 174.881 174.600 0.171 0.000 0.976 51 S CA 0.226 58.532 58.200 0.178 0.000 0.908 51 S CB -0.770 62.503 63.200 0.121 0.000 0.781 51 S HN 0.440 nan 8.310 nan 0.000 0.519 52 V N 0.454 120.497 119.914 0.216 0.000 2.975 52 V HA 0.863 4.994 4.120 0.018 0.000 0.318 52 V C 0.015 176.292 176.094 0.304 0.000 1.077 52 V CA -0.621 61.797 62.300 0.198 0.000 1.000 52 V CB 1.394 33.308 31.823 0.152 0.000 1.066 52 V HN 0.408 nan 8.190 nan 0.000 0.452 53 S N 1.734 117.543 115.700 0.182 0.000 2.646 53 S HA 0.617 5.098 4.470 0.018 0.000 0.276 53 S C 0.316 174.788 174.600 -0.214 0.000 1.222 53 S CA -0.016 58.232 58.200 0.079 0.000 1.014 53 S CB 1.103 64.319 63.200 0.028 0.000 0.991 53 S HN 1.720 nan 8.310 nan 0.000 0.533 54 S N 1.343 116.740 115.700 -0.506 0.000 2.596 54 S HA 0.433 4.914 4.470 0.018 0.000 0.260 54 S C -2.264 172.086 174.600 -0.417 0.000 1.336 54 S CA -0.929 56.717 58.200 -0.924 0.000 0.993 54 S CB -0.875 61.934 63.200 -0.651 0.000 0.923 54 S HN 0.794 nan 8.310 nan 0.000 0.567 55 P HA 0.338 nan 4.420 nan 0.000 0.277 55 P C -1.438 175.448 177.300 -0.690 0.000 1.240 55 P CA -0.384 62.381 63.100 -0.557 0.000 0.798 55 P CB 0.227 31.696 31.700 -0.385 0.000 0.979 56 Y N 0.186 120.254 120.300 -0.387 0.000 2.420 56 Y HA 0.485 5.049 4.550 0.023 0.000 0.334 56 Y C 0.036 175.518 175.900 -0.697 0.000 1.094 56 Y CA -0.306 57.562 58.100 -0.386 0.000 1.126 56 Y CB 1.308 39.703 38.460 -0.109 0.000 1.217 56 Y HN 0.273 nan 8.280 nan 0.000 0.462 57 Y N 0.073 120.172 120.300 -0.335 0.000 2.442 57 Y HA 0.372 4.933 4.550 0.018 0.000 0.344 57 Y C -0.353 175.183 175.900 -0.607 0.000 0.976 57 Y CA -1.448 56.349 58.100 -0.504 0.000 1.040 57 Y CB 1.891 39.843 38.460 -0.847 0.000 1.228 57 Y HN 0.565 nan 8.280 nan 0.000 0.451 58 E N 3.250 123.335 120.200 -0.192 0.000 2.204 58 E HA 0.385 4.746 4.350 0.018 0.000 0.276 58 E C -1.406 175.199 176.600 0.007 0.000 0.974 58 E CA -0.820 55.440 56.400 -0.234 0.000 0.815 58 E CB 2.598 32.115 29.700 -0.305 0.000 1.119 58 E HN 0.714 nan 8.360 nan 0.000 0.393 59 W N 3.506 124.656 121.300 -0.249 0.000 3.274 59 W HA 0.330 5.000 4.660 0.017 0.000 0.327 59 W C -3.107 173.150 176.519 -0.437 0.000 1.172 59 W CA -2.489 54.706 57.345 -0.250 0.000 1.217 59 W CB 2.061 31.591 29.460 0.116 0.000 1.376 59 W HN 0.406 nan 8.180 nan 0.000 0.507 60 P HA 0.128 nan 4.420 nan 0.000 0.267 60 P C -0.463 176.370 177.300 -0.778 0.000 1.205 60 P CA 0.494 62.939 63.100 -1.091 0.000 0.765 60 P CB 0.900 31.679 31.700 -1.536 0.000 0.828 61 I N 4.223 124.498 120.570 -0.492 0.000 2.378 61 I HA 0.333 4.513 4.170 0.018 0.000 0.291 61 I C -1.056 174.916 176.117 -0.241 0.000 0.992 61 I CA -0.992 60.082 61.300 -0.377 0.000 1.154 61 I CB 0.727 38.388 38.000 -0.564 0.000 1.315 61 I HN 0.111 nan 8.210 nan 0.000 0.448 62 L N 6.465 127.646 121.223 -0.071 0.000 2.322 62 L HA 0.394 4.745 4.340 0.018 0.000 0.279 62 L C 1.449 178.462 176.870 0.239 0.000 1.036 62 L CA -0.509 54.373 54.840 0.069 0.000 0.807 62 L CB 1.869 43.958 42.059 0.049 0.000 1.226 62 L HN 0.750 nan 8.230 nan 0.000 0.433 63 S N -0.450 115.372 115.700 0.204 0.000 2.419 63 S HA -0.179 4.302 4.470 0.018 0.000 0.233 63 S C 1.868 176.509 174.600 0.067 0.000 1.016 63 S CA 1.053 59.322 58.200 0.116 0.000 0.974 63 S CB -0.371 62.848 63.200 0.031 0.000 0.786 63 S HN 0.822 nan 8.310 nan 0.000 0.492 64 S N 1.240 116.982 115.700 0.070 0.000 2.399 64 S HA 0.267 4.748 4.470 0.018 0.000 0.231 64 S C 1.903 176.537 174.600 0.057 0.000 1.022 64 S CA 1.141 59.370 58.200 0.049 0.000 0.983 64 S CB -1.043 62.183 63.200 0.044 0.000 0.803 64 S HN 1.510 nan 8.310 nan 0.000 0.480 65 G N 0.563 109.415 108.800 0.087 0.000 2.253 65 G HA2 -0.155 3.816 3.960 0.018 0.000 0.209 65 G HA3 -0.155 3.816 3.960 0.018 0.000 0.209 65 G C -0.403 174.541 174.900 0.074 0.000 0.997 65 G CA 0.003 45.155 45.100 0.087 0.000 0.640 65 G HN 0.533 nan 8.290 nan 0.000 0.496 66 D N 0.436 120.874 120.400 0.063 0.000 2.362 66 D HA 0.480 5.131 4.640 0.018 0.000 0.242 66 D C 0.683 177.027 176.300 0.073 0.000 1.132 66 D CA -0.100 53.934 54.000 0.057 0.000 0.907 66 D CB 1.705 42.530 40.800 0.042 0.000 1.195 66 D HN 0.140 nan 8.370 nan 0.000 0.429 67 V N 2.362 122.329 119.914 0.088 0.000 2.546 67 V HA -0.014 4.117 4.120 0.018 0.000 0.284 67 V C -0.108 176.067 176.094 0.136 0.000 1.050 67 V CA -0.591 61.799 62.300 0.150 0.000 0.981 67 V CB 0.627 32.558 31.823 0.180 0.000 0.990 67 V HN 0.399 nan 8.190 nan 0.000 0.474 68 Y N 4.611 124.891 120.300 -0.034 0.000 2.721 68 Y HA 0.150 4.711 4.550 0.020 0.000 0.329 68 Y C 1.122 177.027 175.900 0.009 0.000 1.211 68 Y CA 0.696 58.681 58.100 -0.193 0.000 1.512 68 Y CB 0.790 38.817 38.460 -0.721 0.000 1.249 68 Y HN 0.694 nan 8.280 nan 0.000 0.549 69 S N 3.384 118.710 115.700 -0.623 0.000 3.025 69 S HA 0.608 5.089 4.470 0.018 0.000 0.251 69 S C 0.047 174.328 174.600 -0.532 0.000 0.954 69 S CA -0.146 57.829 58.200 -0.376 0.000 1.092 69 S CB -0.178 62.950 63.200 -0.120 0.000 1.079 69 S HN 1.561 nan 8.310 nan 0.000 0.543 70 G N -0.481 107.621 108.800 -1.164 0.000 2.440 70 G HA2 0.473 4.444 3.960 0.018 0.000 0.684 70 G HA3 0.473 4.444 3.960 0.018 0.000 0.684 70 G C 0.173 174.889 174.900 -0.306 0.000 1.309 70 G CA -0.141 44.623 45.100 -0.561 0.000 0.931 70 G HN 2.032 nan 8.290 nan 0.000 0.612 71 G N -1.029 107.777 108.800 0.009 0.000 2.660 71 G HA2 0.297 4.268 3.960 0.018 0.000 0.215 71 G HA3 0.297 4.268 3.960 0.018 0.000 0.215 71 G C 0.602 175.647 174.900 0.243 0.000 1.345 71 G CA 0.841 45.998 45.100 0.094 0.000 0.877 71 G HN 2.376 nan 8.290 nan 0.000 0.549 72 S N 1.521 117.327 115.700 0.178 0.000 2.525 72 S HA 0.429 4.910 4.470 0.018 0.000 0.285 72 S C 0.093 174.819 174.600 0.210 0.000 1.283 72 S CA 0.072 58.374 58.200 0.170 0.000 1.072 72 S CB 0.879 64.139 63.200 0.100 0.000 0.867 72 S HN 0.637 nan 8.310 nan 0.000 0.492 73 P HA 0.178 nan 4.420 nan 0.000 0.237 73 P C 1.006 178.191 177.300 -0.191 0.000 1.178 73 P CA 0.828 63.763 63.100 -0.274 0.000 0.766 73 P CB -0.634 30.872 31.700 -0.323 0.000 0.876 74 G N 0.586 109.370 108.800 -0.028 0.000 2.645 74 G HA2 -0.133 3.838 3.960 0.018 0.000 0.239 74 G HA3 -0.133 3.838 3.960 0.018 0.000 0.239 74 G C 0.703 175.624 174.900 0.035 0.000 1.331 74 G CA -0.025 45.076 45.100 0.002 0.000 0.890 74 G HN 0.384 nan 8.290 nan 0.000 0.572 75 A N -0.865 121.988 122.820 0.056 0.000 2.343 75 A HA 0.484 4.815 4.320 0.018 0.000 0.223 75 A C 0.579 178.185 177.584 0.036 0.000 1.214 75 A CA 1.293 53.401 52.037 0.117 0.000 0.900 75 A CB 0.213 19.297 19.000 0.140 0.000 0.942 75 A HN 0.629 nan 8.150 nan 0.000 0.507 76 D N 0.466 120.850 120.400 -0.027 0.000 2.217 76 D HA 0.602 5.252 4.640 0.018 0.000 0.248 76 D C -0.250 175.896 176.300 -0.257 0.000 1.008 76 D CA -0.131 53.810 54.000 -0.099 0.000 0.914 76 D CB 1.096 41.871 40.800 -0.042 0.000 1.182 76 D HN 0.005 nan 8.370 nan 0.000 0.451 77 R N 0.092 120.392 120.500 -0.333 0.000 2.668 77 R HA 0.423 4.774 4.340 0.018 0.000 0.272 77 R C -1.005 175.032 176.300 -0.439 0.000 1.019 77 R CA -0.901 54.943 56.100 -0.427 0.000 0.894 77 R CB 1.681 31.683 30.300 -0.497 0.000 1.228 77 R HN 0.341 nan 8.270 nan 0.000 0.460 78 V N -0.730 118.989 119.914 -0.325 0.000 2.435 78 V HA 0.663 4.794 4.120 0.018 0.000 0.290 78 V C 0.050 176.018 176.094 -0.210 0.000 1.030 78 V CA -0.825 61.316 62.300 -0.264 0.000 0.881 78 V CB 1.790 33.545 31.823 -0.113 0.000 0.983 78 V HN 0.341 nan 8.190 nan 0.000 0.445 79 V N 6.769 126.464 119.914 -0.364 0.000 2.398 79 V HA 0.687 4.818 4.120 0.018 0.000 0.286 79 V C -0.215 175.737 176.094 -0.236 0.000 1.026 79 V CA -0.225 61.800 62.300 -0.459 0.000 0.868 79 V CB 0.814 32.147 31.823 -0.816 0.000 0.982 79 V HN 0.969 nan 8.190 nan 0.000 0.443 80 F N 2.957 122.832 119.950 -0.125 0.000 2.599 80 F HA 0.820 5.357 4.527 0.017 0.000 0.311 80 F C -0.324 175.560 175.800 0.140 0.000 1.076 80 F CA -1.219 56.757 58.000 -0.040 0.000 0.937 80 F CB 1.304 40.273 39.000 -0.052 0.000 1.282 80 F HN 0.484 nan 8.300 nan 0.000 0.460 81 N N 0.091 118.969 118.700 0.296 0.000 2.566 81 N HA 0.228 4.979 4.740 0.018 0.000 0.299 81 N C 0.554 176.298 175.510 0.391 0.000 1.277 81 N CA -0.357 52.843 53.050 0.250 0.000 0.965 81 N CB 0.285 38.854 38.487 0.138 0.000 1.142 81 N HN 0.788 nan 8.380 nan 0.000 0.596 82 E N -0.857 119.542 120.200 0.332 0.000 2.209 82 E HA -0.082 4.279 4.350 0.018 0.000 0.196 82 E C 0.416 177.246 176.600 0.384 0.000 0.993 82 E CA 1.218 57.866 56.400 0.413 0.000 0.819 82 E CB -0.266 29.612 29.700 0.297 0.000 0.745 82 E HN 0.516 nan 8.360 nan 0.000 0.477 83 N N 0.626 119.443 118.700 0.195 0.000 2.398 83 N HA -0.049 4.702 4.740 0.018 0.000 0.188 83 N C -0.268 175.149 175.510 -0.154 0.000 1.122 83 N CA 0.516 53.605 53.050 0.065 0.000 0.866 83 N CB -0.124 38.386 38.487 0.039 0.000 0.970 83 N HN 0.312 nan 8.380 nan 0.000 0.462 84 N N 0.658 119.207 118.700 -0.252 0.000 2.816 84 N HA -0.178 4.573 4.740 0.018 0.000 0.247 84 N C -1.239 174.112 175.510 -0.266 0.000 1.100 84 N CA 0.137 52.817 53.050 -0.616 0.000 0.687 84 N CB -0.734 36.983 38.487 -1.282 0.000 1.003 84 N HN 0.366 nan 8.380 nan 0.000 0.554 85 Q N 0.812 120.576 119.800 -0.060 0.000 2.274 85 Q HA 0.456 4.807 4.340 0.018 0.000 0.260 85 Q C -0.367 175.645 176.000 0.019 0.000 0.974 85 Q CA -0.794 54.993 55.803 -0.027 0.000 0.876 85 Q CB 2.208 30.954 28.738 0.013 0.000 1.297 85 Q HN 0.277 nan 8.270 nan 0.000 0.446 86 L N 1.491 122.700 121.223 -0.024 0.000 2.319 86 L HA 0.318 4.669 4.340 0.018 0.000 0.280 86 L C 0.342 177.147 176.870 -0.108 0.000 1.099 86 L CA 0.566 55.375 54.840 -0.052 0.000 0.828 86 L CB 0.928 42.944 42.059 -0.071 0.000 1.150 86 L HN 0.858 nan 8.230 nan 0.000 0.442 87 A N 3.621 126.284 122.820 -0.262 0.000 2.044 87 A HA 0.659 4.990 4.320 0.018 0.000 0.213 87 A C 0.912 178.210 177.584 -0.477 0.000 1.169 87 A CA 0.758 52.473 52.037 -0.537 0.000 0.724 87 A CB -0.473 17.799 19.000 -1.214 0.000 0.840 87 A HN 1.160 nan 8.150 nan 0.000 0.463 88 G N -1.852 106.701 108.800 -0.412 0.000 2.353 88 G HA2 0.367 4.338 3.960 0.018 0.000 0.308 88 G HA3 0.367 4.338 3.960 0.018 0.000 0.308 88 G C -0.810 173.825 174.900 -0.442 0.000 1.418 88 G CA 0.080 44.999 45.100 -0.302 0.000 0.966 88 G HN 0.704 nan 8.290 nan 0.000 0.638 89 S N -0.491 114.916 115.700 -0.488 0.000 2.462 89 S HA 0.809 5.290 4.470 0.018 0.000 0.294 89 S C 0.291 174.668 174.600 -0.372 0.000 1.144 89 S CA -0.303 57.580 58.200 -0.528 0.000 1.088 89 S CB 0.131 62.882 63.200 -0.749 0.000 1.009 89 S HN 1.297 nan 8.310 nan 0.000 0.484 90 I N 1.204 121.533 120.570 -0.402 0.000 3.145 90 I HA 0.862 5.043 4.170 0.018 0.000 0.313 90 I C -0.561 175.460 176.117 -0.160 0.000 1.122 90 I CA -0.732 60.370 61.300 -0.329 0.000 0.987 90 I CB 2.161 39.831 38.000 -0.550 0.000 1.236 90 I HN 0.551 nan 8.210 nan 0.000 0.453 91 T N -0.715 113.898 114.554 0.099 0.000 2.885 91 T HA 0.376 4.737 4.350 0.018 0.000 0.322 91 T C 0.004 174.887 174.700 0.305 0.000 1.387 91 T CA -0.377 61.839 62.100 0.194 0.000 1.041 91 T CB 1.233 70.168 68.868 0.110 0.000 1.287 91 T HN 0.738 nan 8.240 nan 0.000 0.491 92 H N 1.553 120.733 119.070 0.185 0.000 2.502 92 H HA 0.167 4.733 4.556 0.017 0.000 0.283 92 H C 0.888 176.229 175.328 0.022 0.000 1.015 92 H CA 0.733 56.756 56.048 -0.041 0.000 1.298 92 H CB -0.003 29.680 29.762 -0.131 0.000 1.411 92 H HN 0.456 nan 8.280 nan 0.000 0.556 93 T N 0.545 115.201 114.554 0.171 0.000 2.793 93 T HA 0.264 4.625 4.350 0.018 0.000 0.289 93 T C 1.129 175.890 174.700 0.101 0.000 0.956 93 T CA 0.957 63.125 62.100 0.113 0.000 1.177 93 T CB 0.165 69.088 68.868 0.093 0.000 0.897 93 T HN 0.663 nan 8.240 nan 0.000 0.533 94 G N 2.367 111.215 108.800 0.080 0.000 2.175 94 G HA2 0.004 3.975 3.960 0.018 0.000 0.244 94 G HA3 0.004 3.975 3.960 0.018 0.000 0.244 94 G C 0.092 175.041 174.900 0.082 0.000 0.982 94 G CA -0.187 44.957 45.100 0.073 0.000 0.641 94 G HN 1.127 nan 8.290 nan 0.000 0.527 95 A N 0.227 123.102 122.820 0.091 0.000 2.342 95 A HA 0.889 5.220 4.320 0.018 0.000 0.323 95 A C 0.527 178.139 177.584 0.047 0.000 1.125 95 A CA 0.657 52.749 52.037 0.091 0.000 0.785 95 A CB 1.165 20.250 19.000 0.141 0.000 1.221 95 A HN 1.869 nan 8.150 nan 0.000 0.463 96 S N 1.802 117.523 115.700 0.035 0.000 2.579 96 S HA 0.540 5.021 4.470 0.018 0.000 0.275 96 S C 1.068 175.658 174.600 -0.017 0.000 1.345 96 S CA 0.270 58.474 58.200 0.008 0.000 1.031 96 S CB 0.379 63.586 63.200 0.011 0.000 0.892 96 S HN 2.650 nan 8.310 nan 0.000 0.529 97 G N 2.196 110.972 108.800 -0.040 0.000 2.614 97 G HA2 -0.377 3.594 3.960 0.018 0.000 0.303 97 G HA3 -0.377 3.594 3.960 0.018 0.000 0.303 97 G C 0.383 175.193 174.900 -0.149 0.000 1.270 97 G CA 0.502 45.560 45.100 -0.071 0.000 0.988 97 G HN 0.950 nan 8.290 nan 0.000 0.551 98 N N 1.623 120.224 118.700 -0.166 0.000 2.279 98 N HA 0.037 4.788 4.740 0.018 0.000 0.226 98 N C 0.269 175.652 175.510 -0.211 0.000 1.126 98 N CA -0.174 52.673 53.050 -0.338 0.000 0.846 98 N CB -0.337 38.015 38.487 -0.225 0.000 1.050 98 N HN 0.459 nan 8.380 nan 0.000 0.502 99 N N 0.080 118.735 118.700 -0.074 0.000 2.327 99 N HA 0.194 4.945 4.740 0.018 0.000 0.257 99 N C -0.638 174.885 175.510 0.021 0.000 1.281 99 N CA 0.470 53.543 53.050 0.038 0.000 0.942 99 N CB 0.441 38.984 38.487 0.094 0.000 1.199 99 N HN -0.033 nan 8.380 nan 0.000 0.532 100 F N -1.006 119.127 119.950 0.304 0.000 2.631 100 F HA 0.569 5.104 4.527 0.012 0.000 0.328 100 F C 0.118 176.146 175.800 0.380 0.000 1.067 100 F CA -0.854 57.331 58.000 0.309 0.000 0.969 100 F CB 1.494 40.703 39.000 0.349 0.000 1.332 100 F HN 0.149 nan 8.300 nan 0.000 0.490 101 V N -1.935 118.312 119.914 0.555 0.000 3.087 101 V HA 0.579 4.709 4.120 0.018 0.000 0.306 101 V C -0.861 175.296 176.094 0.105 0.000 1.187 101 V CA -1.088 61.446 62.300 0.390 0.000 0.999 101 V CB 1.706 33.669 31.823 0.233 0.000 1.049 101 V HN 0.762 nan 8.190 nan 0.000 0.431 102 E N 0.872 120.991 120.200 -0.135 0.000 2.373 102 E HA 0.343 4.704 4.350 0.018 0.000 0.263 102 E C -0.735 175.822 176.600 -0.071 0.000 1.073 102 E CA -0.411 55.820 56.400 -0.283 0.000 0.894 102 E CB 1.399 30.869 29.700 -0.383 0.000 1.008 102 E HN 0.847 nan 8.360 nan 0.000 0.420 103 c N 2.796 121.371 118.600 -0.042 0.000 2.514 103 c HA 0.126 4.707 4.570 0.018 0.000 0.392 103 c C 1.019 175.163 174.090 0.091 0.000 1.294 103 c CA -0.558 55.806 56.329 0.059 0.000 1.957 103 c CB -0.344 42.233 42.510 0.111 0.000 2.541 103 c HN 0.714 nan 8.230 nan 0.000 0.569 104 T N 0.000 114.597 114.554 0.071 0.000 3.816 104 T HA 0.000 4.361 4.350 0.018 0.000 0.228 104 T CA 0.000 62.129 62.100 0.047 0.000 1.349 104 T CB 0.000 68.889 68.868 0.035 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658